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

C23H27ClN6O — CID 58324878

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2cc(O)ccc2Cl)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H27ClN6O/c24-19-2-1-18(31)5-16(19)10-27-22-28-11-17(9-25)21(30-22)29-12-23-6-13-3-14(7-23)20(26)15(4-13)8-23/h1-2,5,11,13-15,20,31H,3-4,6-8,10,12,26H2,(H2,27,28,29,30)/t13?,14-,15+,20?,23?
InChIKeyBPABBAVHPXKWAE-XILLLFQHSA-N
MW438.96 g/mol
LogP3.88
Rot. Bonds6

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

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324878) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58324878
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2cc(O)ccc2Cl)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H27ClN6O/c24-19-2-1-18(31)5-16(19)10-27-22-28-11-17(9-25)21(30-22)29-12-23-6-13-3-14(7-23)20(26)15(4-13)8-23/h1-2,5,11,13-15,20,31H,3-4,6-8,10,12,26H2,(H2,27,28,29,30)/t13?,14-,15+,20?,23?
InChIKeyBPABBAVHPXKWAE-XILLLFQHSA-N
XLogP3.88
TPSA119.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.88
H-Bond Donors ≤ 54
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-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile (CID 58324878) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2cc(O)ccc2Cl)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-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is BPABBAVHPXKWAE-XILLLFQHSA-N. The full InChI is InChI=1S/C23H27ClN6O/c24-19-2-1-18(31)5-16(19)10-27-22-28-11-17(9-25)21(30-22)29-12-23-6-13-3-14(7-23)20(26)15(4-13)8-23/h1-2,5,11,13-15,20,31H,3-4,6-8,10,12,26H2,(H2,27,28,29,30)/t13?,14-,15+,20?,23?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 438.96 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 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-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).