[3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone

C24H21FN6O — CID 150168312

IUPAC[3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)c1)N1CCNCC1
InChIInChI=1S/C24H21FN6O/c25-18-4-6-19(7-5-18)29-23-22-21(27-15-28-23)9-8-20(30-22)16-2-1-3-17(14-16)24(32)31-12-10-26-11-13-31/h1-9,14-15,26H,10-13H2,(H,27,28,29)
InChIKeyFIWLUICYUWSTEB-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.62
Rot. Bonds4

About [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone

[3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 150168312) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID150168312
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name[3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)c1)N1CCNCC1
InChIInChI=1S/C24H21FN6O/c25-18-4-6-19(7-5-18)29-23-22-21(27-15-28-23)9-8-20(30-22)16-2-1-3-17(14-16)24(32)31-12-10-26-11-13-31/h1-9,14-15,26H,10-13H2,(H,27,28,29)
InChIKeyFIWLUICYUWSTEB-UHFFFAOYSA-N
XLogP3.62
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (CID 150168312) is [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is O=C(c1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)c1)N1CCNCC1.
What is the InChIKey of [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is FIWLUICYUWSTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c25-18-4-6-19(7-5-18)29-23-22-21(27-15-28-23)9-8-20(30-22)16-2-1-3-17(14-16)24(32)31-12-10-26-11-13-31/h1-9,14-15,26H,10-13H2,(H,27,28,29).
What are the key properties of [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
[3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 428.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 150168312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).