1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea

C19H16ClFN8O — CID 71554868

IUPAC1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnc(N)nc3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN8O/c1-9(10-2-3-14(21)13(20)4-10)26-19(30)27-16-5-15-12(8-23-16)17(29-28-15)11-6-24-18(22)25-7-11/h2-9H,1H3,(H,28,29)(H2,22,24,25)(H2,23,26,27,30)/t9-/m1/s1
InChIKeyREWAQBWZHLIKFN-SECBINFHSA-N
MW426.84 g/mol
LogP3.67
Rot. Bonds4

About 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea

1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea (PubChem CID 71554868) has the molecular formula C19H16ClFN8O and a molecular weight of 426.84 g/mol. Its IUPAC name is 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea
PubChem CID71554868
Molecular FormulaC19H16ClFN8O
Molecular Weight426.84 g/mol
Exact Mass426.11
IUPAC Name1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnc(N)nc3)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN8O/c1-9(10-2-3-14(21)13(20)4-10)26-19(30)27-16-5-15-12(8-23-16)17(29-28-15)11-6-24-18(22)25-7-11/h2-9H,1H3,(H,28,29)(H2,22,24,25)(H2,23,26,27,30)/t9-/m1/s1
InChIKeyREWAQBWZHLIKFN-SECBINFHSA-N
XLogP3.67
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea (CID 71554868) is 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnc(N)nc3)c2cn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea?
The InChIKey is REWAQBWZHLIKFN-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClFN8O/c1-9(10-2-3-14(21)13(20)4-10)26-19(30)27-16-5-15-12(8-23-16)17(29-28-15)11-6-24-18(22)25-7-11/h2-9H,1H3,(H,28,29)(H2,22,24,25)(H2,23,26,27,30)/t9-/m1/s1.
What are the key properties of 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea?
1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea has a molecular weight of 426.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 71554868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).