N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

C61H62N14O6S2 — CID 160708179

IUPACN-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CC=C(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)cc1
InChIInChI=1S/C32H29N7O3S.C29H33N7O3S/c1-2-28(40)34-22-8-6-21(7-9-22)32(41)39-12-10-20(11-13-39)27-18-26-29(43-27)31(38-14-16-42-17-15-38)36-30(35-26)23-4-3-5-25-24(23)19-33-37-25;1-2-4-20(37)7-8-26(38)35-11-9-34(10-12-35)19-21-17-25-27(40-21)29(36-13-15-39-16-14-36)32-28(31-25)22-5-3-6-24-23(22)18-30-33-24/h2-10,18-19H,1,11-17H2,(H,33,37)(H,34,40);2-6,17-18H,7-16,19H2,1H3,(H,30,33)/b;4-2+
InChIKeyRRMUFOINTUKVCG-QGLCECKVSA-N
MW1151.39 g/mol
LogP8.77
Rot. Bonds14

About N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (PubChem CID 160708179) has the molecular formula C61H62N14O6S2 and a molecular weight of 1151.39 g/mol. Its IUPAC name is N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

Molecular Properties

Compound NameN-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
PubChem CID160708179
Molecular FormulaC61H62N14O6S2
Molecular Weight1151.39 g/mol
Exact Mass1150.44
IUPAC NameN-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CC=C(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)cc1
InChIInChI=1S/C32H29N7O3S.C29H33N7O3S/c1-2-28(40)34-22-8-6-21(7-9-22)32(41)39-12-10-20(11-13-39)27-18-26-29(43-27)31(38-14-16-42-17-15-38)36-30(35-26)23-4-3-5-25-24(23)19-33-37-25;1-2-4-20(37)7-8-26(38)35-11-9-34(10-12-35)19-21-17-25-27(40-21)29(36-13-15-39-16-14-36)32-28(31-25)22-5-3-6-24-23(22)18-30-33-24/h2-10,18-19H,1,11-17H2,(H,33,37)(H,34,40);2-6,17-18H,7-16,19H2,1H3,(H,30,33)/b;4-2+
InChIKeyRRMUFOINTUKVCG-QGLCECKVSA-N
XLogP8.77
TPSA223.89 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.39
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?
The IUPAC name of N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (CID 160708179) is N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.
What is the SMILES notation for N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?
The canonical SMILES for N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C=CC(=O)Nc1ccc(C(=O)N2CC=C(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?
The InChIKey is RRMUFOINTUKVCG-QGLCECKVSA-N. The full InChI is InChI=1S/C32H29N7O3S.C29H33N7O3S/c1-2-28(40)34-22-8-6-21(7-9-22)32(41)39-12-10-20(11-13-39)27-18-26-29(43-27)31(38-14-16-42-17-15-38)36-30(35-26)23-4-3-5-25-24(23)19-33-37-25;1-2-4-20(37)7-8-26(38)35-11-9-34(10-12-35)19-21-17-25-27(40-21)29(36-13-15-39-16-14-36)32-28(31-25)22-5-3-6-24-23(22)18-30-33-24/h2-10,18-19H,1,11-17H2,(H,33,37)(H,34,40);2-6,17-18H,7-16,19H2,1H3,(H,30,33)/b;4-2+.
What are the key properties of N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?
N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione has a molecular weight of 1151.39 g/mol, XLogP of 8.77, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 160708179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).