3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol

C21H25ClFN7O2 — CID 68901137

IUPAC3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc(N[C@@H](CO)c2ccc(F)cc2)nc(Nc2cc(C3CC3)[nH]n2)c1Cl
InChIInChI=1S/C21H25ClFN7O2/c22-18-19(24-8-1-9-31)27-21(25-16(11-32)13-4-6-14(23)7-5-13)28-20(18)26-17-10-15(29-30-17)12-2-3-12/h4-7,10,12,16,31-32H,1-3,8-9,11H2,(H4,24,25,26,27,28,29,30)/t16-/m0/s1
InChIKeyLAAPRVRYTXBJRX-INIZCTEOSA-N
MW461.93 g/mol
LogP3.55
Rot. Bonds11

About 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol

3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 68901137) has the molecular formula C21H25ClFN7O2 and a molecular weight of 461.93 g/mol. Its IUPAC name is 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID68901137
Molecular FormulaC21H25ClFN7O2
Molecular Weight461.93 g/mol
Exact Mass461.17
IUPAC Name3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc(N[C@@H](CO)c2ccc(F)cc2)nc(Nc2cc(C3CC3)[nH]n2)c1Cl
InChIInChI=1S/C21H25ClFN7O2/c22-18-19(24-8-1-9-31)27-21(25-16(11-32)13-4-6-14(23)7-5-13)28-20(18)26-17-10-15(29-30-17)12-2-3-12/h4-7,10,12,16,31-32H,1-3,8-9,11H2,(H4,24,25,26,27,28,29,30)/t16-/m0/s1
InChIKeyLAAPRVRYTXBJRX-INIZCTEOSA-N
XLogP3.55
TPSA131.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 53.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol (CID 68901137) is 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol is OCCCNc1nc(N[C@@H](CO)c2ccc(F)cc2)nc(Nc2cc(C3CC3)[nH]n2)c1Cl.
What is the InChIKey of 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is LAAPRVRYTXBJRX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClFN7O2/c22-18-19(24-8-1-9-31)27-21(25-16(11-32)13-4-6-14(23)7-5-13)28-20(18)26-17-10-15(29-30-17)12-2-3-12/h4-7,10,12,16,31-32H,1-3,8-9,11H2,(H4,24,25,26,27,28,29,30)/t16-/m0/s1.
What are the key properties of 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 461.93 g/mol, XLogP of 3.55, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 68901137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).