4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide

C22H29N5O — CID 118375392

IUPAC4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide
SMILESC[C@H]1CCC[C@@H](Nc2nc(N[C@@H]3CCCc4ccccc43)ncc2C(N)=O)C1
InChIInChI=1S/C22H29N5O/c1-14-6-4-9-16(12-14)25-21-18(20(23)28)13-24-22(27-21)26-19-11-5-8-15-7-2-3-10-17(15)19/h2-3,7,10,13-14,16,19H,4-6,8-9,11-12H2,1H3,(H2,23,28)(H2,24,25,26,27)/t14-,16+,19+/m0/s1
InChIKeySUNIGGHRXRPDPJ-ZSZQSSIHSA-N
MW379.51 g/mol
LogP4.06
Rot. Bonds5

About 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide

4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide (PubChem CID 118375392) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide
PubChem CID118375392
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide
SMILESC[C@H]1CCC[C@@H](Nc2nc(N[C@@H]3CCCc4ccccc43)ncc2C(N)=O)C1
InChIInChI=1S/C22H29N5O/c1-14-6-4-9-16(12-14)25-21-18(20(23)28)13-24-22(27-21)26-19-11-5-8-15-7-2-3-10-17(15)19/h2-3,7,10,13-14,16,19H,4-6,8-9,11-12H2,1H3,(H2,23,28)(H2,24,25,26,27)/t14-,16+,19+/m0/s1
InChIKeySUNIGGHRXRPDPJ-ZSZQSSIHSA-N
XLogP4.06
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methylcyclohexyl)amino]-2-[[(6R)-5,6,7,8-tetrahydroquinolin-6-yl]amino]pyrimidine-5-carboxamide
CID 71242454
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CID 71237540
cis-(1S,3R)-3-[[5-(1-aminoethenyl)-2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118375399
2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carbonitrile
CID 67456420
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814
4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291435
4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzamide
CID 43178184
4-[[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237204
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71237811
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870
6-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidine-4-carboxylic acid
CID 107553354

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide (CID 118375392) is 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide is C[C@H]1CCC[C@@H](Nc2nc(N[C@@H]3CCCc4ccccc43)ncc2C(N)=O)C1.
What is the InChIKey of 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is SUNIGGHRXRPDPJ-ZSZQSSIHSA-N. The full InChI is InChI=1S/C22H29N5O/c1-14-6-4-9-16(12-14)25-21-18(20(23)28)13-24-22(27-21)26-19-11-5-8-15-7-2-3-10-17(15)19/h2-3,7,10,13-14,16,19H,4-6,8-9,11-12H2,1H3,(H2,23,28)(H2,24,25,26,27)/t14-,16+,19+/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide?
4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-methylcyclohexyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118375392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).