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

C27H27FN6O2 — CID 150237192

IUPAC[4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C27H27FN6O2/c1-17(2)36-24-15-20(28)7-8-22(24)33-26-25-23(30-16-31-26)10-9-21(32-25)18-3-5-19(6-4-18)27(35)34-13-11-29-12-14-34/h3-10,15-17,29H,11-14H2,1-2H3,(H,30,31,33)
InChIKeyFWTKVRZMQJINSD-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.41
Rot. Bonds6

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

[4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 150237192) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID150237192
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name[4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIInChI=1S/C27H27FN6O2/c1-17(2)36-24-15-20(28)7-8-22(24)33-26-25-23(30-16-31-26)10-9-21(32-25)18-3-5-19(6-4-18)27(35)34-13-11-29-12-14-34/h3-10,15-17,29H,11-14H2,1-2H3,(H,30,31,33)
InChIKeyFWTKVRZMQJINSD-UHFFFAOYSA-N
XLogP4.41
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone (CID 150237192) is [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is CC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12.
What is the InChIKey of [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is FWTKVRZMQJINSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-17(2)36-24-15-20(28)7-8-22(24)33-26-25-23(30-16-31-26)10-9-21(32-25)18-3-5-19(6-4-18)27(35)34-13-11-29-12-14-34/h3-10,15-17,29H,11-14H2,1-2H3,(H,30,31,33).
What are the key properties of [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone?
[4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 486.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluoro-2-propan-2-yloxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 150237192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).