N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide

C26H33N5O2 — CID 98065894

IUPACN-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide
SMILESCNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC(OC)CC2)nc(C2CC2)n1
InChIInChI=1S/C26H33N5O2/c1-27-24-14-23(29-25(31-24)16-7-8-16)22(13-18-15-28-21-6-4-3-5-20(18)21)30-26(32)17-9-11-19(33-2)12-10-17/h3-6,14-17,19,22,28H,7-13H2,1-2H3,(H,30,32)(H,27,29,31)/t17?,19?,22-/m1/s1
InChIKeyVQOBXOBUZYGHHS-RKOYOZNISA-N
MW447.58 g/mol
LogP4.48
Rot. Bonds8

About N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide

N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 98065894) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID98065894
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC NameN-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide
SMILESCNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC(OC)CC2)nc(C2CC2)n1
InChIInChI=1S/C26H33N5O2/c1-27-24-14-23(29-25(31-24)16-7-8-16)22(13-18-15-28-21-6-4-3-5-20(18)21)30-26(32)17-9-11-19(33-2)12-10-17/h3-6,14-17,19,22,28H,7-13H2,1-2H3,(H,30,32)(H,27,29,31)/t17?,19?,22-/m1/s1
InChIKeyVQOBXOBUZYGHHS-RKOYOZNISA-N
XLogP4.48
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methoxyacetamide
CID 92610313
N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 92553189
N-[1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-6-methoxypyridine-3-carboxamide
CID 110218729
N-[1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 110218750
N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 92560753
N-[(1S)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-3-ylacetamide
CID 124950674
N-[1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 110218767
N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 92605424
N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3-(1-ethyl-3-methylpyrazol-4-yl)propanamide
CID 124954349
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1H-pyrazol-3-yl]ethyl]piperidine-4-carboxamide
CID 123344224
N-[(1S)-2-(1H-indol-3-yl)-1-(4-methylquinolin-2-yl)ethyl]acetamide
CID 154715387
N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637610

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide (CID 98065894) is N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide is CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCC(OC)CC2)nc(C2CC2)n1.
What is the InChIKey of N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is VQOBXOBUZYGHHS-RKOYOZNISA-N. The full InChI is InChI=1S/C26H33N5O2/c1-27-24-14-23(29-25(31-24)16-7-8-16)22(13-18-15-28-21-6-4-3-5-20(18)21)30-26(32)17-9-11-19(33-2)12-10-17/h3-6,14-17,19,22,28H,7-13H2,1-2H3,(H,30,32)(H,27,29,31)/t17?,19?,22-/m1/s1.
What are the key properties of N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide?
N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 98065894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).