CID 159933056

C30H41N7O2 — CID 159933056

IUPAC—
SMILESCc1cc(N(C)C[C@H]2CCCN2C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-n2ccc3ccccc32)n1.[3H][3H].[H][3H]
InChIInChI=1S/C30H37N7O2.2H2/c1-19(2)39-29(38)23-17-32-30(34-28(23)37-14-12-21-9-6-7-11-26(21)37)33-25-16-24(31)27(15-20(25)3)36(5)18-22-10-8-13-35(22)4;;/h6-7,9,11-12,14-17,19,22H,8,10,13,18,31H2,1-5H3,(H,32,33,34);2*1H/t22-;;/m1../s1/i;1+2T;1+2
InChIKeyNZWSMJFGWYJTSO-KDCAIBSNSA-N
MW537.73 g/mol
LogP5.64
Rot. Bonds8

About CID 159933056

CID 159933056 (PubChem CID 159933056) has the molecular formula C30H41N7O2 and a molecular weight of 537.73 g/mol.

Molecular Properties

Compound NameCID 159933056
PubChem CID159933056
Molecular FormulaC30H41N7O2
Molecular Weight537.73 g/mol
Exact Mass537.36
IUPAC Name—
SMILESCc1cc(N(C)C[C@H]2CCCN2C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-n2ccc3ccccc32)n1.[3H][3H].[H][3H]
InChIInChI=1S/C30H37N7O2.2H2/c1-19(2)39-29(38)23-17-32-30(34-28(23)37-14-12-21-9-6-7-11-26(21)37)33-25-16-24(31)27(15-20(25)3)36(5)18-22-10-8-13-35(22)4;;/h6-7,9,11-12,14-17,19,22H,8,10,13,18,31H2,1-5H3,(H,32,33,34);2*1H/t22-;;/m1../s1/i;1+2T;1+2
InChIKeyNZWSMJFGWYJTSO-KDCAIBSNSA-N
XLogP5.64
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
CID 130208323
methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
CID 130208326
propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 130208414
propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 140797255
ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 130208468
CID 162204866
CID 162204866
propan-2-yl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 130208500
propan-2-yl 4-(1H-indol-3-yl)-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 140797253
methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118618214
methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607766
propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
CID 171771782
methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
CID 79312975

Frequently Asked Questions

What is the IUPAC name of CID 159933056?
The IUPAC name of CID 159933056 (CID 159933056) is not available.
What is the SMILES notation for CID 159933056?
The canonical SMILES for CID 159933056 is Cc1cc(N(C)C[C@H]2CCCN2C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-n2ccc3ccccc32)n1.[3H][3H].[H][3H].
What is the InChIKey of CID 159933056?
The InChIKey is NZWSMJFGWYJTSO-KDCAIBSNSA-N. The full InChI is InChI=1S/C30H37N7O2.2H2/c1-19(2)39-29(38)23-17-32-30(34-28(23)37-14-12-21-9-6-7-11-26(21)37)33-25-16-24(31)27(15-20(25)3)36(5)18-22-10-8-13-35(22)4;;/h6-7,9,11-12,14-17,19,22H,8,10,13,18,31H2,1-5H3,(H,32,33,34);2*1H/t22-;;/m1../s1/i;1+2T;1+2.
What are the key properties of CID 159933056?
CID 159933056 has a molecular weight of 537.73 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159933056 is sourced from PubChem (CID 159933056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).