1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol

C21H24ClN7O — CID 57404276

IUPAC1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1
InChIInChI=1S/C21H24ClN7O/c1-21(2,30)12-26-19-25-11-15(17(29-19)9-13-3-4-13)16-6-8-24-20(28-16)27-14-5-7-23-18(22)10-14/h5-8,10-11,13,30H,3-4,9,12H2,1-2H3,(H,25,26,29)(H,23,24,27,28)
InChIKeyAWNXKZVIZARMME-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.86
Rot. Bonds8

About 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol

1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 57404276) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID57404276
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1
InChIInChI=1S/C21H24ClN7O/c1-21(2,30)12-26-19-25-11-15(17(29-19)9-13-3-4-13)16-6-8-24-20(28-16)27-14-5-7-23-18(22)10-14/h5-8,10-11,13,30H,3-4,9,12H2,1-2H3,(H,25,26,29)(H,23,24,27,28)
InChIKeyAWNXKZVIZARMME-UHFFFAOYSA-N
XLogP3.86
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Cgp-60474
CID 644215
VPS34 inhibitor 1
CID 67983918
Pik-iii
CID 67983123
5-(4-{[(2-Chloropyridin-4-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11537683
Pyrazine-Pyridine deriv. 8
CID 5330397
N~1~-(4-{2-[(3-Chlorophenyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)ethane-1,2-Diamine
CID 21948240
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
N-(3-chlorophenyl)-4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-amine
CID 19689599
5-(2-anilinopyrimidin-4-yl)-4-(cyclopropylmethyl)-N-methylpyrimidin-2-amine
CID 57404839
4-(cyclopropylmethyl)-N-methyl-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-amine
CID 57404840
4-[4-(cyclopropylmethyl)pyrimidin-5-yl]-N-pyridin-4-ylpyrimidin-2-amine
CID 67983576
4-(cyclopropylmethyl)-N-(2,2-dimethylpropyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-amine
CID 67983581

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol (CID 57404276) is 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol is CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1.
What is the InChIKey of 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is AWNXKZVIZARMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-21(2,30)12-26-19-25-11-15(17(29-19)9-13-3-4-13)16-6-8-24-20(28-16)27-14-5-7-23-18(22)10-14/h5-8,10-11,13,30H,3-4,9,12H2,1-2H3,(H,25,26,29)(H,23,24,27,28).
What are the key properties of 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 425.92 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 57404276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).