2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H23FN8O — CID 121259504

IUPAC2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2nc1-c1ccc(F)cc1
InChIInChI=1S/C30H23FN8O/c1-18(35-30(40)25-28(32)37-39-14-4-13-33-29(25)39)24-15-22-6-3-5-20(8-7-19-16-34-38(2)17-19)26(22)36-27(24)21-9-11-23(31)12-10-21/h3-6,9-18H,1-2H3,(H2,32,37)(H,35,40)/t18-/m0/s1
InChIKeyDOGSNXXZTDNLOP-SFHVURJKSA-N
MW530.57 g/mol
LogP4.29
Rot. Bonds4

About 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259504) has the molecular formula C30H23FN8O and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259504
Molecular FormulaC30H23FN8O
Molecular Weight530.57 g/mol
Exact Mass530.20
IUPAC Name2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2nc1-c1ccc(F)cc1
InChIInChI=1S/C30H23FN8O/c1-18(35-30(40)25-28(32)37-39-14-4-13-33-29(25)39)24-15-22-6-3-5-20(8-7-19-16-34-38(2)17-19)26(22)36-27(24)21-9-11-23(31)12-10-21/h3-6,9-18H,1-2H3,(H2,32,37)(H,35,40)/t18-/m0/s1
InChIKeyDOGSNXXZTDNLOP-SFHVURJKSA-N
XLogP4.29
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259504) is 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DOGSNXXZTDNLOP-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23FN8O/c1-18(35-30(40)25-28(32)37-39-14-4-13-33-29(25)39)24-15-22-6-3-5-20(8-7-19-16-34-38(2)17-19)26(22)36-27(24)21-9-11-23(31)12-10-21/h3-6,9-18H,1-2H3,(H2,32,37)(H,35,40)/t18-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[2-(4-fluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).