2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21ClFN9O2 — CID 90199329

IUPAC2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)c2cnc(-c3ccncc3NC(=O)c3c(N)nn4cc(F)cnc34)c(Cl)c2)CC1
InChIInChI=1S/C23H21ClFN9O2/c1-32-4-6-33(7-5-32)23(36)13-8-16(24)19(28-9-13)15-2-3-27-11-17(15)30-22(35)18-20(26)31-34-12-14(25)10-29-21(18)34/h2-3,8-12H,4-7H2,1H3,(H2,26,31)(H,30,35)
InChIKeyNHROSNGSHFNRHJ-UHFFFAOYSA-N
MW509.93 g/mol
LogP2.20
Rot. Bonds4

About 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199329) has the molecular formula C23H21ClFN9O2 and a molecular weight of 509.93 g/mol. Its IUPAC name is 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199329
Molecular FormulaC23H21ClFN9O2
Molecular Weight509.93 g/mol
Exact Mass509.15
IUPAC Name2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)c2cnc(-c3ccncc3NC(=O)c3c(N)nn4cc(F)cnc34)c(Cl)c2)CC1
InChIInChI=1S/C23H21ClFN9O2/c1-32-4-6-33(7-5-32)23(36)13-8-16(24)19(28-9-13)15-2-3-27-11-17(15)30-22(35)18-20(26)31-34-12-14(25)10-29-21(18)34/h2-3,8-12H,4-7H2,1H3,(H2,26,31)(H,30,35)
InChIKeyNHROSNGSHFNRHJ-UHFFFAOYSA-N
XLogP2.20
TPSA134.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.93
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199329) is 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)c2cnc(-c3ccncc3NC(=O)c3c(N)nn4cc(F)cnc34)c(Cl)c2)CC1.
What is the InChIKey of 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NHROSNGSHFNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN9O2/c1-32-4-6-33(7-5-32)23(36)13-8-16(24)19(28-9-13)15-2-3-27-11-17(15)30-22(35)18-20(26)31-34-12-14(25)10-29-21(18)34/h2-3,8-12H,4-7H2,1H3,(H2,26,31)(H,30,35).
What are the key properties of 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 509.93 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).