4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide

C22H30N6O — CID 118375410

IUPAC4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
SMILESC[C@H]1CCCC[C@@H](Nc2nc(N[C@@H]3CCc4ncccc4C3)ncc2C(N)=O)C1
InChIInChI=1S/C22H30N6O/c1-14-5-2-3-7-16(11-14)26-21-18(20(23)29)13-25-22(28-21)27-17-8-9-19-15(12-17)6-4-10-24-19/h4,6,10,13-14,16-17H,2-3,5,7-9,11-12H2,1H3,(H2,23,29)(H2,25,26,27,28)/t14-,16+,17+/m0/s1
InChIKeyMIEOQQIIWNKGNK-USXIJHARSA-N
MW394.52 g/mol
LogP3.32
Rot. Bonds5

About 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide

4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide (PubChem CID 118375410) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
PubChem CID118375410
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
SMILESC[C@H]1CCCC[C@@H](Nc2nc(N[C@@H]3CCc4ncccc4C3)ncc2C(N)=O)C1
InChIInChI=1S/C22H30N6O/c1-14-5-2-3-7-16(11-14)26-21-18(20(23)29)13-25-22(28-21)27-17-8-9-19-15(12-17)6-4-10-24-19/h4,6,10,13-14,16-17H,2-3,5,7-9,11-12H2,1H3,(H2,23,29)(H2,25,26,27,28)/t14-,16+,17+/m0/s1
InChIKeyMIEOQQIIWNKGNK-USXIJHARSA-N
XLogP3.32
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6S)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
CID 118375414
4-[(4-methylcyclohexyl)amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
CID 71242454
4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide
CID 118375392
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 71237646
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
2-(propan-2-ylamino)-6-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyridine-3-carboxamide
CID 118375397
4-[[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237204
2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]amino]pyrimidine-5-carboxamide
CID 156678006
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide
CID 160932588
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71237811
2-(cyclohexylamino)-4-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 71242271
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide (CID 118375410) is 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide is C[C@H]1CCCC[C@@H](Nc2nc(N[C@@H]3CCc4ncccc4C3)ncc2C(N)=O)C1.
What is the InChIKey of 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is MIEOQQIIWNKGNK-USXIJHARSA-N. The full InChI is InChI=1S/C22H30N6O/c1-14-5-2-3-7-16(11-14)26-21-18(20(23)29)13-25-22(28-21)27-17-8-9-19-15(12-17)6-4-10-24-19/h4,6,10,13-14,16-17H,2-3,5,7-9,11-12H2,1H3,(H2,23,29)(H2,25,26,27,28)/t14-,16+,17+/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide?
4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-methylcycloheptyl]amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118375410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).