2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C32H42ClF2N7 — CID 58324765

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCN(C(CF)CF)CC1)[C@@H](C3)C2
InChIInChI=1S/C32H42ClF2N7/c33-28-4-2-1-3-23(28)18-38-31-39-19-26(16-36)30(41-31)40-20-32-11-22-9-24(12-32)29(25(10-22)13-32)37-17-21-5-7-42(8-6-21)27(14-34)15-35/h1-4,19,21-22,24-25,27,29,37H,5-15,17-18,20H2,(H2,38,39,40,41)/t22?,24-,25+,29?,32?
InChIKeyZQDWHICVMVBUDA-KSBVDNHESA-N
MW598.19 g/mol
LogP5.83
Rot. Bonds12

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

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324765) has the molecular formula C32H42ClF2N7 and a molecular weight of 598.19 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324765
Molecular FormulaC32H42ClF2N7
Molecular Weight598.19 g/mol
Exact Mass597.32
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCN(C(CF)CF)CC1)[C@@H](C3)C2
InChIInChI=1S/C32H42ClF2N7/c33-28-4-2-1-3-23(28)18-38-31-39-19-26(16-36)30(41-31)40-20-32-11-22-9-24(12-32)29(25(10-22)13-32)37-17-21-5-7-42(8-6-21)27(14-34)15-35/h1-4,19,21-22,24-25,27,29,37H,5-15,17-18,20H2,(H2,38,39,40,41)/t22?,24-,25+,29?,32?
InChIKeyZQDWHICVMVBUDA-KSBVDNHESA-N
XLogP5.83
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.19
LogP ≤ 55.83
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-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58324765) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCN(C(CF)CF)CC1)[C@@H](C3)C2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZQDWHICVMVBUDA-KSBVDNHESA-N. The full InChI is InChI=1S/C32H42ClF2N7/c33-28-4-2-1-3-23(28)18-38-31-39-19-26(16-36)30(41-31)40-20-32-11-22-9-24(12-32)29(25(10-22)13-32)37-17-21-5-7-42(8-6-21)27(14-34)15-35/h1-4,19,21-22,24-25,27,29,37H,5-15,17-18,20H2,(H2,38,39,40,41)/t22?,24-,25+,29?,32?.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[1-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 598.19 g/mol, XLogP of 5.83, 12 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-(1,3-difluoropropan-2-yl)piperidin-4-yl]methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).