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

C23H27BrN6 — CID 58325385

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Br)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H27BrN6/c24-19-4-2-1-3-15(19)11-27-22-28-12-18(10-25)21(30-22)29-13-23-7-14-5-16(8-23)20(26)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,26H2,(H2,27,28,29,30)/t14?,16-,17+,20?,23?
InChIKeyMIWMFPOJJJMAJT-CVVPBCRKSA-N
MW467.42 g/mol
LogP4.29
Rot. Bonds6

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

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325385) has the molecular formula C23H27BrN6 and a molecular weight of 467.42 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58325385
Molecular FormulaC23H27BrN6
Molecular Weight467.42 g/mol
Exact Mass466.15
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Br)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H27BrN6/c24-19-4-2-1-3-15(19)11-27-22-28-12-18(10-25)21(30-22)29-13-23-7-14-5-16(8-23)20(26)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,26H2,(H2,27,28,29,30)/t14?,16-,17+,20?,23?
InChIKeyMIWMFPOJJJMAJT-CVVPBCRKSA-N
XLogP4.29
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]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-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile (CID 58325385) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Br)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-bromophenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is MIWMFPOJJJMAJT-CVVPBCRKSA-N. The full InChI is InChI=1S/C23H27BrN6/c24-19-4-2-1-3-15(19)11-27-22-28-12-18(10-25)21(30-22)29-13-23-7-14-5-16(8-23)20(26)17(6-14)9-23/h1-4,12,14,16-17,20H,5-9,11,13,26H2,(H2,27,28,29,30)/t14?,16-,17+,20?,23?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 467.42 g/mol, XLogP of 4.29, 6 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-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).