[4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C23H25ClFN7O — CID 10073413

IUPAC[4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3F)c3cccnc3n2)CC1
InChIInChI=1S/C23H25ClFN7O/c24-16-6-5-15(18(25)13-16)14-28-21-17-3-1-8-27-20(17)29-23(30-21)32-11-9-31(10-12-32)22(33)19-4-2-7-26-19/h1,3,5-6,8,13,19,26H,2,4,7,9-12,14H2,(H,27,28,29,30)/t19-/m1/s1
InChIKeyLXTVAQVLADONIV-LJQANCHMSA-N
MW469.95 g/mol
LogP2.83
Rot. Bonds5

About [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 10073413) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID10073413
Molecular FormulaC23H25ClFN7O
Molecular Weight469.95 g/mol
Exact Mass469.18
IUPAC Name[4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3F)c3cccnc3n2)CC1
InChIInChI=1S/C23H25ClFN7O/c24-16-6-5-15(18(25)13-16)14-28-21-17-3-1-8-27-20(17)29-23(30-21)32-11-9-31(10-12-32)22(33)19-4-2-7-26-19/h1,3,5-6,8,13,19,26H,2,4,7,9-12,14H2,(H,27,28,29,30)/t19-/m1/s1
InChIKeyLXTVAQVLADONIV-LJQANCHMSA-N
XLogP2.83
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 10073413) is [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is O=C([C@H]1CCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3F)c3cccnc3n2)CC1.
What is the InChIKey of [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is LXTVAQVLADONIV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c24-16-6-5-15(18(25)13-16)14-28-21-17-3-1-8-27-20(17)29-23(30-21)32-11-9-31(10-12-32)22(33)19-4-2-7-26-19/h1,3,5-6,8,13,19,26H,2,4,7,9-12,14H2,(H,27,28,29,30)/t19-/m1/s1.
What are the key properties of [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 469.95 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-chloro-2-fluorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 10073413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).