N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)

C96H114N24O9S3 — CID 159757398

IUPACN-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)
SMILESC=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)CC1.C=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)CC1.C=CC(=O)N[C@H]1CCC[C@@H](C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)C1
InChIInChI=1S/3C32H38N8O3S/c1-2-28(41)34-22-6-3-5-21(17-22)32(42)40-11-9-38(10-12-40)20-23-18-27-29(44-23)31(39-13-15-43-16-14-39)36-30(35-27)24-7-4-8-26-25(24)19-33-37-26;2*1-2-28(41)34-22-8-6-21(7-9-22)32(42)40-12-10-38(11-13-40)20-23-18-27-29(44-23)31(39-14-16-43-17-15-39)36-30(35-27)24-4-3-5-26-25(24)19-33-37-26/h2,4,7-8,18-19,21-22H,1,3,5-6,9-17,20H2,(H,33,37)(H,34,41);2*2-5,18-19,21-22H,1,6-17,20H2,(H,33,37)(H,34,41)/t21-,22+;;/m1../s1
InChIKeyNELFDNVJPYWABX-ZZYOSWMOSA-N
MW1844.33 g/mol
LogP10.73
Rot. Bonds21

About N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)

N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide) (PubChem CID 159757398) has the molecular formula C96H114N24O9S3 and a molecular weight of 1844.33 g/mol. Its IUPAC name is N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide).

Molecular Properties

Compound NameN-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)
PubChem CID159757398
Molecular FormulaC96H114N24O9S3
Molecular Weight1844.33 g/mol
Exact Mass1842.84
IUPAC NameN-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)
SMILESC=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)CC1.C=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)CC1.C=CC(=O)N[C@H]1CCC[C@@H](C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)C1
InChIInChI=1S/3C32H38N8O3S/c1-2-28(41)34-22-6-3-5-21(17-22)32(42)40-11-9-38(10-12-40)20-23-18-27-29(44-23)31(39-13-15-43-16-14-39)36-30(35-27)24-7-4-8-26-25(24)19-33-37-26;2*1-2-28(41)34-22-8-6-21(7-9-22)32(42)40-12-10-38(11-13-40)20-23-18-27-29(44-23)31(39-14-16-43-17-15-39)36-30(35-27)24-4-3-5-26-25(24)19-33-37-26/h2,4,7-8,18-19,21-22H,1,3,5-6,9-17,20H2,(H,33,37)(H,34,41);2*2-5,18-19,21-22H,1,6-17,20H2,(H,33,37)(H,34,41)/t21-,22+;;/m1../s1
InChIKeyNELFDNVJPYWABX-ZZYOSWMOSA-N
XLogP10.73
TPSA358.74 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001844.33
LogP ≤ 510.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide) with MolForge

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Related Compounds

1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
CID 58441401
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]acetamide
CID 155510913
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]acetamide
CID 155515394
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea
CID 155528581
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]acetamide
CID 155531257
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea
CID 155534594
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 155554180
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-N-methylacetamide
CID 155556887
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea
CID 155569598
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-4-ium-1-yl]-6-methylheptane-1,4-dione
CID 78225547
(Z)-7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
CID 58441284
(E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione
CID 58441624

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)?
The IUPAC name of N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide) (CID 159757398) is N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide).
What is the SMILES notation for N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)?
The canonical SMILES for N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide) is C=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)CC1.C=CC(=O)NC1CCC(C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)CC1.C=CC(=O)N[C@H]1CCC[C@@H](C(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)C1.
What is the InChIKey of N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)?
The InChIKey is NELFDNVJPYWABX-ZZYOSWMOSA-N. The full InChI is InChI=1S/3C32H38N8O3S/c1-2-28(41)34-22-6-3-5-21(17-22)32(42)40-11-9-38(10-12-40)20-23-18-27-29(44-23)31(39-13-15-43-16-14-39)36-30(35-27)24-7-4-8-26-25(24)19-33-37-26;2*1-2-28(41)34-22-8-6-21(7-9-22)32(42)40-12-10-38(11-13-40)20-23-18-27-29(44-23)31(39-14-16-43-17-15-39)36-30(35-27)24-4-3-5-26-25(24)19-33-37-26/h2,4,7-8,18-19,21-22H,1,3,5-6,9-17,20H2,(H,33,37)(H,34,41);2*2-5,18-19,21-22H,1,6-17,20H2,(H,33,37)(H,34,41)/t21-,22+;;/m1../s1.
What are the key properties of N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide)?
N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide) has a molecular weight of 1844.33 g/mol, XLogP of 10.73, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide;bis(N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]cyclohexyl]prop-2-enamide) is sourced from PubChem (CID 159757398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).