2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol

C20H23ClFN7O — CID 24949554

IUPAC2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol
SMILESC[C@H](Nc1nc(NCCO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C20H23ClFN7O/c1-11(12-4-6-14(22)7-5-12)24-20-26-18(23-8-9-30)17(21)19(27-20)25-16-10-15(28-29-16)13-2-3-13/h4-7,10-11,13,30H,2-3,8-9H2,1H3,(H4,23,24,25,26,27,28,29)/t11-/m0/s1
InChIKeyKVARWKDCYGQQJG-NSHDSACASA-N
MW431.90 g/mol
LogP4.19
Rot. Bonds9

About 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol

2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol (PubChem CID 24949554) has the molecular formula C20H23ClFN7O and a molecular weight of 431.90 g/mol. Its IUPAC name is 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol
PubChem CID24949554
Molecular FormulaC20H23ClFN7O
Molecular Weight431.90 g/mol
Exact Mass431.16
IUPAC Name2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol
SMILESC[C@H](Nc1nc(NCCO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C20H23ClFN7O/c1-11(12-4-6-14(22)7-5-12)24-20-26-18(23-8-9-30)17(21)19(27-20)25-16-10-15(28-29-16)13-2-3-13/h4-7,10-11,13,30H,2-3,8-9H2,1H3,(H4,23,24,25,26,27,28,29)/t11-/m0/s1
InChIKeyKVARWKDCYGQQJG-NSHDSACASA-N
XLogP4.19
TPSA110.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol (CID 24949554) is 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol is C[C@H](Nc1nc(NCCO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol?
The InChIKey is KVARWKDCYGQQJG-NSHDSACASA-N. The full InChI is InChI=1S/C20H23ClFN7O/c1-11(12-4-6-14(22)7-5-12)24-20-26-18(23-8-9-30)17(21)19(27-20)25-16-10-15(28-29-16)13-2-3-13/h4-7,10-11,13,30H,2-3,8-9H2,1H3,(H4,23,24,25,26,27,28,29)/t11-/m0/s1.
What are the key properties of 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol?
2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol has a molecular weight of 431.90 g/mol, XLogP of 4.19, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 24949554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).