N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide

C28H31N7O2 — CID 146588631

IUPACN-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESC=C(/C=C\C(=C/C)Nc1ccnc(-c2ccc3cc(C(=O)N(C)C(C)COC)[nH]c3c2)n1)c1cn[nH]c1
InChIInChI=1S/C28H31N7O2/c1-6-23(10-7-18(2)22-15-30-31-16-22)32-26-11-12-29-27(34-26)21-9-8-20-13-25(33-24(20)14-21)28(36)35(4)19(3)17-37-5/h6-16,19,33H,2,17H2,1,3-5H3,(H,30,31)(H,29,32,34)/b10-7-,23-6+
InChIKeyCIGUFRAMEJTDLO-CMZQVARMSA-N
MW497.60 g/mol
LogP5.04
Rot. Bonds10

About N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 146588631) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID146588631
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESC=C(/C=C\C(=C/C)Nc1ccnc(-c2ccc3cc(C(=O)N(C)C(C)COC)[nH]c3c2)n1)c1cn[nH]c1
InChIInChI=1S/C28H31N7O2/c1-6-23(10-7-18(2)22-15-30-31-16-22)32-26-11-12-29-27(34-26)21-9-8-20-13-25(33-24(20)14-21)28(36)35(4)19(3)17-37-5/h6-16,19,33H,2,17H2,1,3-5H3,(H,30,31)(H,29,32,34)/b10-7-,23-6+
InChIKeyCIGUFRAMEJTDLO-CMZQVARMSA-N
XLogP5.04
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 146588631) is N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide is C=C(/C=C\C(=C/C)Nc1ccnc(-c2ccc3cc(C(=O)N(C)C(C)COC)[nH]c3c2)n1)c1cn[nH]c1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is CIGUFRAMEJTDLO-CMZQVARMSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-6-23(10-7-18(2)22-15-30-31-16-22)32-26-11-12-29-27(34-26)21-9-8-20-13-25(33-24(20)14-21)28(36)35(4)19(3)17-37-5/h6-16,19,33H,2,17H2,1,3-5H3,(H,30,31)(H,29,32,34)/b10-7-,23-6+.
What are the key properties of N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-N-methyl-6-[4-[[(2E,4Z)-6-(1H-pyrazol-4-yl)hepta-2,4,6-trien-3-yl]amino]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 146588631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).