tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide

C62H63Cl2N11O6 — CID 159681966

IUPACtert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(CC(=O)[C@H]2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C33H35ClN6O4.C29H28ClN5O2/c1-5-29(42)37-22-12-10-20(11-13-22)14-28(41)21-15-23(19-40(18-21)32(43)44-33(2,3)4)38-31-36-17-26(34)30(39-31)25-16-35-27-9-7-6-8-24(25)27;1-2-27(37)33-20-12-10-18(11-13-20)14-26(36)19-6-5-7-21(15-19)34-29-32-17-24(30)28(35-29)23-16-31-25-9-4-3-8-22(23)25/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,37,42)(H,36,38,39);2-4,8-13,16-17,19,21,31H,1,5-7,14-15H2,(H,33,37)(H,32,34,35)/t21-,23?;19-,21?/m10/s1
InChIKeyMVHYLISONLCOHW-FCCCBUCISA-N
MW1129.16 g/mol
LogP12.44
Rot. Bonds16

About tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide

tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 159681966) has the molecular formula C62H63Cl2N11O6 and a molecular weight of 1129.16 g/mol. Its IUPAC name is tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Nametert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID159681966
Molecular FormulaC62H63Cl2N11O6
Molecular Weight1129.16 g/mol
Exact Mass1127.43
IUPAC Nametert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(CC(=O)[C@H]2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C33H35ClN6O4.C29H28ClN5O2/c1-5-29(42)37-22-12-10-20(11-13-22)14-28(41)21-15-23(19-40(18-21)32(43)44-33(2,3)4)38-31-36-17-26(34)30(39-31)25-16-35-27-9-7-6-8-24(25)27;1-2-27(37)33-20-12-10-18(11-13-20)14-26(36)19-6-5-7-21(15-19)34-29-32-17-24(30)28(35-29)23-16-31-25-9-4-3-8-22(23)25/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,37,42)(H,36,38,39);2-4,8-13,16-17,19,21,31H,1,5-7,14-15H2,(H,33,37)(H,32,34,35)/t21-,23?;19-,21?/m10/s1
InChIKeyMVHYLISONLCOHW-FCCCBUCISA-N
XLogP12.44
TPSA229.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.16
LogP ≤ 512.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide (CID 159681966) is tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(CC(=O)[C@H]2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is MVHYLISONLCOHW-FCCCBUCISA-N. The full InChI is InChI=1S/C33H35ClN6O4.C29H28ClN5O2/c1-5-29(42)37-22-12-10-20(11-13-22)14-28(41)21-15-23(19-40(18-21)32(43)44-33(2,3)4)38-31-36-17-26(34)30(39-31)25-16-35-27-9-7-6-8-24(25)27;1-2-27(37)33-20-12-10-18(11-13-20)14-26(36)19-6-5-7-21(15-19)34-29-32-17-24(30)28(35-29)23-16-31-25-9-4-3-8-22(23)25/h5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,37,42)(H,36,38,39);2-4,8-13,16-17,19,21,31H,1,5-7,14-15H2,(H,33,37)(H,32,34,35)/t21-,23?;19-,21?/m10/s1.
What are the key properties of tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide?
tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 1129.16 g/mol, XLogP of 12.44, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159681966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).