N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide

C26H37N5O — CID 92624362

IUPACN-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCNc1cc([C@@H]2CCCNC2)nc(CN(C)C(=O)C2(c3ccc(C)cc3)CCCCC2)n1
InChIInChI=1S/C26H37N5O/c1-19-9-11-21(12-10-19)26(13-5-4-6-14-26)25(32)31(3)18-24-29-22(16-23(27-2)30-24)20-8-7-15-28-17-20/h9-12,16,20,28H,4-8,13-15,17-18H2,1-3H3,(H,27,29,30)/t20-/m1/s1
InChIKeyPNBQWAYCARKCES-HXUWFJFHSA-N
MW435.62 g/mol
LogP4.15
Rot. Bonds6

About N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide

N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 92624362) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID92624362
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC NameN-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCNc1cc([C@@H]2CCCNC2)nc(CN(C)C(=O)C2(c3ccc(C)cc3)CCCCC2)n1
InChIInChI=1S/C26H37N5O/c1-19-9-11-21(12-10-19)26(13-5-4-6-14-26)25(32)31(3)18-24-29-22(16-23(27-2)30-24)20-8-7-15-28-17-20/h9-12,16,20,28H,4-8,13-15,17-18H2,1-3H3,(H,27,29,30)/t20-/m1/s1
InChIKeyPNBQWAYCARKCES-HXUWFJFHSA-N
XLogP4.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide (CID 92624362) is N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide is CNc1cc([C@@H]2CCCNC2)nc(CN(C)C(=O)C2(c3ccc(C)cc3)CCCCC2)n1.
What is the InChIKey of N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is PNBQWAYCARKCES-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37N5O/c1-19-9-11-21(12-10-19)26(13-5-4-6-14-26)25(32)31(3)18-24-29-22(16-23(27-2)30-24)20-8-7-15-28-17-20/h9-12,16,20,28H,4-8,13-15,17-18H2,1-3H3,(H,27,29,30)/t20-/m1/s1.
What are the key properties of N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide?
N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 435.62 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(methylamino)-6-[(3R)-piperidin-3-yl]pyrimidin-2-yl]methyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 92624362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).