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

C22H25ClFN9O2 — CID 90200103

IUPAC2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C22H25ClFN9O2/c23-15-10-27-11-16(29-21(34)17-19(25)30-33-12-14(24)9-28-20(17)33)18(15)31-5-1-13(2-6-31)22(35)32-7-3-26-4-8-32/h9-13,26H,1-8H2,(H2,25,30)(H,29,34)
InChIKeyWKMLMBGJJNJRPJ-UHFFFAOYSA-N
MW501.95 g/mol
LogP1.40
Rot. Bonds4

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

2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90200103) has the molecular formula C22H25ClFN9O2 and a molecular weight of 501.95 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90200103
Molecular FormulaC22H25ClFN9O2
Molecular Weight501.95 g/mol
Exact Mass501.18
IUPAC Name2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C22H25ClFN9O2/c23-15-10-27-11-16(29-21(34)17-19(25)30-33-12-14(24)9-28-20(17)33)18(15)31-5-1-13(2-6-31)22(35)32-7-3-26-4-8-32/h9-13,26H,1-8H2,(H2,25,30)(H,29,34)
InChIKeyWKMLMBGJJNJRPJ-UHFFFAOYSA-N
XLogP1.40
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90200103) is 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(Cl)c1N1CCC(C(=O)N2CCNCC2)CC1.
What is the InChIKey of 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WKMLMBGJJNJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN9O2/c23-15-10-27-11-16(29-21(34)17-19(25)30-33-12-14(24)9-28-20(17)33)18(15)31-5-1-13(2-6-31)22(35)32-7-3-26-4-8-32/h9-13,26H,1-8H2,(H2,25,30)(H,29,34).
What are the key properties of 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-chloro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90200103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).