4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide

C25H26N6O2 — CID 66582011

IUPAC4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
SMILESNCc1ccc(-n2cc3cc(-c4ccc(C(=O)NC5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C25H26N6O2/c26-14-16-1-7-21(8-2-16)31-15-19-13-22(29-23(19)30-25(31)33)17-3-5-18(6-4-17)24(32)28-20-9-11-27-12-10-20/h1-8,13,15,20,27H,9-12,14,26H2,(H,28,32)(H,29,30,33)
InChIKeyOFTCPGNBLWRSRD-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.32
Rot. Bonds5

About 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide

4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide (PubChem CID 66582011) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
PubChem CID66582011
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
SMILESNCc1ccc(-n2cc3cc(-c4ccc(C(=O)NC5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C25H26N6O2/c26-14-16-1-7-21(8-2-16)31-15-19-13-22(29-23(19)30-25(31)33)17-3-5-18(6-4-17)24(32)28-20-9-11-27-12-10-20/h1-8,13,15,20,27H,9-12,14,26H2,(H,28,32)(H,29,30,33)
InChIKeyOFTCPGNBLWRSRD-UHFFFAOYSA-N
XLogP2.32
TPSA117.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide (CID 66582011) is 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide is NCc1ccc(-n2cc3cc(-c4ccc(C(=O)NC5CCNCC5)cc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
The InChIKey is OFTCPGNBLWRSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c26-14-16-1-7-21(8-2-16)31-15-19-13-22(29-23(19)30-25(31)33)17-3-5-18(6-4-17)24(32)28-20-9-11-27-12-10-20/h1-8,13,15,20,27H,9-12,14,26H2,(H,28,32)(H,29,30,33).
What are the key properties of 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 66582011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).