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

C25H30FN9O3 — CID 85472431

IUPAC2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1ccncc1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C25H30FN9O3/c26-17-11-29-23-21(22(27)31-35(23)13-17)24(36)30-19-1-4-28-12-20(19)33-5-2-16(3-6-33)25(37)34-9-7-32(8-10-34)18-14-38-15-18/h1,4,11-13,16,18H,2-3,5-10,14-15H2,(H2,27,31)(H,28,30,36)
InChIKeyDKFBSAVUZCACNQ-UHFFFAOYSA-N
MW523.57 g/mol
LogP0.86
Rot. Bonds5

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

2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 85472431) has the molecular formula C25H30FN9O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID85472431
Molecular FormulaC25H30FN9O3
Molecular Weight523.57 g/mol
Exact Mass523.25
IUPAC Name2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cc(F)cnc2c1C(=O)Nc1ccncc1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C25H30FN9O3/c26-17-11-29-23-21(22(27)31-35(23)13-17)24(36)30-19-1-4-28-12-20(19)33-5-2-16(3-6-33)25(37)34-9-7-32(8-10-34)18-14-38-15-18/h1,4,11-13,16,18H,2-3,5-10,14-15H2,(H2,27,31)(H,28,30,36)
InChIKeyDKFBSAVUZCACNQ-UHFFFAOYSA-N
XLogP0.86
TPSA134.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 85472431) is 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cc(F)cnc2c1C(=O)Nc1ccncc1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DKFBSAVUZCACNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN9O3/c26-17-11-29-23-21(22(27)31-35(23)13-17)24(36)30-19-1-4-28-12-20(19)33-5-2-16(3-6-33)25(37)34-9-7-32(8-10-34)18-14-38-15-18/h1,4,11-13,16,18H,2-3,5-10,14-15H2,(H2,27,31)(H,28,30,36).
What are the key properties of 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[3-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 85472431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).