(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol

C19H20ClFN6O — CID 11978341

IUPAC(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol
SMILESOCC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H20ClFN6O/c20-14-10-22-19(23-15(7-8-28)11-3-5-13(21)6-4-11)25-18(14)24-17-9-16(26-27-17)12-1-2-12/h3-6,9-10,12,15,28H,1-2,7-8H2,(H3,22,23,24,25,26,27)/t15-/m0/s1
InChIKeyIYZQKVJCICOLMZ-HNNXBMFYSA-N
MW402.86 g/mol
LogP4.15
Rot. Bonds8

About (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol

(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol (PubChem CID 11978341) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol
PubChem CID11978341
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol
SMILESOCC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H20ClFN6O/c20-14-10-22-19(23-15(7-8-28)11-3-5-13(21)6-4-11)25-18(14)24-17-9-16(26-27-17)12-1-2-12/h3-6,9-10,12,15,28H,1-2,7-8H2,(H3,22,23,24,25,26,27)/t15-/m0/s1
InChIKeyIYZQKVJCICOLMZ-HNNXBMFYSA-N
XLogP4.15
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
The IUPAC name of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol (CID 11978341) is (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol is OCC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
The InChIKey is IYZQKVJCICOLMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c20-14-10-22-19(23-15(7-8-28)11-3-5-13(21)6-4-11)25-18(14)24-17-9-16(26-27-17)12-1-2-12/h3-6,9-10,12,15,28H,1-2,7-8H2,(H3,22,23,24,25,26,27)/t15-/m0/s1.
What are the key properties of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol?
(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol has a molecular weight of 402.86 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 11978341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).