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

C22H25BrN6 — CID 58324879

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2cccc(Br)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C22H25BrN6/c23-17-2-1-3-18(6-17)28-21-26-11-16(10-24)20(29-21)27-12-22-7-13-4-14(8-22)19(25)15(5-13)9-22/h1-3,6,11,13-15,19H,4-5,7-9,12,25H2,(H2,26,27,28,29)/t13?,14-,15+,19?,22?
InChIKeyPEECWLPFIWMHGW-MRCPVMOPSA-N
MW453.39 g/mol
LogP4.42
Rot. Bonds5

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

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile (PubChem CID 58324879) has the molecular formula C22H25BrN6 and a molecular weight of 453.39 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile
PubChem CID58324879
Molecular FormulaC22H25BrN6
Molecular Weight453.39 g/mol
Exact Mass452.13
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2cccc(Br)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C22H25BrN6/c23-17-2-1-3-18(6-17)28-21-26-11-16(10-24)20(29-21)27-12-22-7-13-4-14(8-22)19(25)15(5-13)9-22/h1-3,6,11,13-15,19H,4-5,7-9,12,25H2,(H2,26,27,28,29)/t13?,14-,15+,19?,22?
InChIKeyPEECWLPFIWMHGW-MRCPVMOPSA-N
XLogP4.42
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile (CID 58324879) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile is N#Cc1cnc(Nc2cccc(Br)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile?
The InChIKey is PEECWLPFIWMHGW-MRCPVMOPSA-N. The full InChI is InChI=1S/C22H25BrN6/c23-17-2-1-3-18(6-17)28-21-26-11-16(10-24)20(29-21)27-12-22-7-13-4-14(8-22)19(25)15(5-13)9-22/h1-3,6,11,13-15,19H,4-5,7-9,12,25H2,(H2,26,27,28,29)/t13?,14-,15+,19?,22?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile has a molecular weight of 453.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).