2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C31H42ClN7 — CID 58325295

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)N1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C31H42ClN7/c1-20(2)39-9-7-26(8-10-39)37-28-23-11-21-12-24(28)15-31(13-21,14-23)19-36-29-25(16-33)18-35-30(38-29)34-17-22-5-3-4-6-27(22)32/h3-6,18,20-21,23-24,26,28,37H,7-15,17,19H2,1-2H3,(H2,34,35,36,38)/t21?,23-,24+,28?,31?
InChIKeyXCINGVWVLHQJSK-NOOFQRBSSA-N
MW548.18 g/mol
LogP5.68
Rot. Bonds9

About 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325295) has the molecular formula C31H42ClN7 and a molecular weight of 548.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325295
Molecular FormulaC31H42ClN7
Molecular Weight548.18 g/mol
Exact Mass547.32
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)N1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C31H42ClN7/c1-20(2)39-9-7-26(8-10-39)37-28-23-11-21-12-24(28)15-31(13-21,14-23)19-36-29-25(16-33)18-35-30(38-29)34-17-22-5-3-4-6-27(22)32/h3-6,18,20-21,23-24,26,28,37H,7-15,17,19H2,1-2H3,(H2,34,35,36,38)/t21?,23-,24+,28?,31?
InChIKeyXCINGVWVLHQJSK-NOOFQRBSSA-N
XLogP5.68
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.18
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58325295) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is CC(C)N1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is XCINGVWVLHQJSK-NOOFQRBSSA-N. The full InChI is InChI=1S/C31H42ClN7/c1-20(2)39-9-7-26(8-10-39)37-28-23-11-21-12-24(28)15-31(13-21,14-23)19-36-29-25(16-33)18-35-30(38-29)34-17-22-5-3-4-6-27(22)32/h3-6,18,20-21,23-24,26,28,37H,7-15,17,19H2,1-2H3,(H2,34,35,36,38)/t21?,23-,24+,28?,31?.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 548.18 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(1-propan-2-ylpiperidin-4-yl)amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).