[4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone

C30H34N6O2 — CID 11634876

IUPAC[4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C30H34N6O2/c37-30(36-16-5-2-6-17-36)24-11-9-23(10-12-24)27-25(22-7-3-1-4-8-22)26-28(33-21-34-29(26)38-27)32-15-20-35-18-13-31-14-19-35/h1,3-4,7-12,21,31H,2,5-6,13-20H2,(H,32,33,34)
InChIKeySXBGVYYYZFBEKG-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.50
Rot. Bonds7

About [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone

[4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 11634876) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID11634876
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name[4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C30H34N6O2/c37-30(36-16-5-2-6-17-36)24-11-9-23(10-12-24)27-25(22-7-3-1-4-8-22)26-28(33-21-34-29(26)38-27)32-15-20-35-18-13-31-14-19-35/h1,3-4,7-12,21,31H,2,5-6,13-20H2,(H,32,33,34)
InChIKeySXBGVYYYZFBEKG-UHFFFAOYSA-N
XLogP4.50
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone (CID 11634876) is [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)N1CCCCC1.
What is the InChIKey of [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is SXBGVYYYZFBEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c37-30(36-16-5-2-6-17-36)24-11-9-23(10-12-24)27-25(22-7-3-1-4-8-22)26-28(33-21-34-29(26)38-27)32-15-20-35-18-13-31-14-19-35/h1,3-4,7-12,21,31H,2,5-6,13-20H2,(H,32,33,34).
What are the key properties of [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone?
[4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 510.64 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-d]pyrimidin-6-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11634876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).