4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C24H28F2N6O — CID 58325404

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H28F2N6O/c25-22(26)33-19-4-2-1-3-15(19)11-29-23-30-12-18(10-27)21(32-23)31-13-24-7-14-5-16(8-24)20(28)17(6-14)9-24/h1-4,12,14,16-17,20,22H,5-9,11,13,28H2,(H2,29,30,31,32)/t14?,16-,17+,20?,24?
InChIKeyJIDKADPABJRPFZ-NZBFBSQQSA-N
MW454.53 g/mol
LogP4.13
Rot. Bonds8

About 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325404) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325404
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H28F2N6O/c25-22(26)33-19-4-2-1-3-15(19)11-29-23-30-12-18(10-27)21(32-23)31-13-24-7-14-5-16(8-24)20(28)17(6-14)9-24/h1-4,12,14,16-17,20,22H,5-9,11,13,28H2,(H2,29,30,31,32)/t14?,16-,17+,20?,24?
InChIKeyJIDKADPABJRPFZ-NZBFBSQQSA-N
XLogP4.13
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58325404) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is JIDKADPABJRPFZ-NZBFBSQQSA-N. The full InChI is InChI=1S/C24H28F2N6O/c25-22(26)33-19-4-2-1-3-15(19)11-29-23-30-12-18(10-27)21(32-23)31-13-24-7-14-5-16(8-24)20(28)17(6-14)9-24/h1-4,12,14,16-17,20,22H,5-9,11,13,28H2,(H2,29,30,31,32)/t14?,16-,17+,20?,24?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 454.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).