N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide

C31H37N7O3 — CID 137026438

IUPACN-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide
SMILESCc1nc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2ccn3C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C31H37N7O3/c1-20-27(31(40)35-21(2)34-20)19-33-30(39)26-16-23(17-28-25(26)6-9-38(28)24-7-14-41-15-8-24)22-4-5-29(32-18-22)37-12-10-36(3)11-13-37/h4-6,9,16-18,24H,7-8,10-15,19H2,1-3H3,(H,33,39)(H,34,35,40)
InChIKeyOHIXTONLLBKGRR-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.44
Rot. Bonds6

About N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide

N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide (PubChem CID 137026438) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide
PubChem CID137026438
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC NameN-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide
SMILESCc1nc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2ccn3C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C31H37N7O3/c1-20-27(31(40)35-21(2)34-20)19-33-30(39)26-16-23(17-28-25(26)6-9-38(28)24-7-14-41-15-8-24)22-4-5-29(32-18-22)37-12-10-36(3)11-13-37/h4-6,9,16-18,24H,7-8,10-15,19H2,1-3H3,(H,33,39)(H,34,35,40)
InChIKeyOHIXTONLLBKGRR-UHFFFAOYSA-N
XLogP3.44
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide with MolForge

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Related Compounds

N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide
CID 137245006
6-methyl-3-[3-[6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indol-4-yl]-3-oxopropyl]-4-propyl-1H-pyridin-2-one
CID 159733484
1-[6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indol-4-yl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)propan-1-one
CID 159307571
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide
CID 118227006
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118255925
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]benzamide
CID 90143771
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118256009
1-[2-(2-methylidenehydrazinyl)-2-oxoethyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide
CID 121322819
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 71269175
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-fluoro-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 54671394
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide
CID 175099215
1-cycloheptyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxamide
CID 155547766

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide (CID 137026438) is N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide is Cc1nc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2ccn3C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide?
The InChIKey is OHIXTONLLBKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-20-27(31(40)35-21(2)34-20)19-33-30(39)26-16-23(17-28-25(26)6-9-38(28)24-7-14-41-15-8-24)22-4-5-29(32-18-22)37-12-10-36(3)11-13-37/h4-6,9,16-18,24H,7-8,10-15,19H2,1-3H3,(H,33,39)(H,34,35,40).
What are the key properties of N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide?
N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-yl)indole-4-carboxamide is sourced from PubChem (CID 137026438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).