(2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone

C25H25FN8O — CID 58263826

IUPAC(2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone
SMILESCc1cc(Nc2cc(N3CCNCC3)nc(Cc3ccc(C(=O)c4cccnc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H25FN8O/c1-16-13-22(33-32-16)30-21-15-23(34-11-9-27-10-12-34)31-20(29-21)14-17-4-6-18(7-5-17)24(35)19-3-2-8-28-25(19)26/h2-8,13,15,27H,9-12,14H2,1H3,(H2,29,30,31,32,33)
InChIKeyKEYVUQYZABOLTE-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.02
Rot. Bonds7

About (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone

(2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone (PubChem CID 58263826) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone
PubChem CID58263826
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name(2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone
SMILESCc1cc(Nc2cc(N3CCNCC3)nc(Cc3ccc(C(=O)c4cccnc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H25FN8O/c1-16-13-22(33-32-16)30-21-15-23(34-11-9-27-10-12-34)31-20(29-21)14-17-4-6-18(7-5-17)24(35)19-3-2-8-28-25(19)26/h2-8,13,15,27H,9-12,14H2,1H3,(H2,29,30,31,32,33)
InChIKeyKEYVUQYZABOLTE-UHFFFAOYSA-N
XLogP3.02
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone?
The IUPAC name of (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone (CID 58263826) is (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone.
What is the SMILES notation for (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone?
The canonical SMILES for (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone is Cc1cc(Nc2cc(N3CCNCC3)nc(Cc3ccc(C(=O)c4cccnc4F)cc3)n2)n[nH]1.
What is the InChIKey of (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone?
The InChIKey is KEYVUQYZABOLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-16-13-22(33-32-16)30-21-15-23(34-11-9-27-10-12-34)31-20(29-21)14-17-4-6-18(7-5-17)24(35)19-3-2-8-28-25(19)26/h2-8,13,15,27H,9-12,14H2,1H3,(H2,29,30,31,32,33).
What are the key properties of (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone?
(2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone has a molecular weight of 472.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-pyridinyl)-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methyl]phenyl]methanone is sourced from PubChem (CID 58263826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).