4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C18H23N7O — CID 70657955

IUPAC4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3c(c(NC4CCNCC4)n2)CCN3)cc1
InChIInChI=1S/C18H23N7O/c19-15(26)11-1-3-12(4-2-11)23-18-24-16-14(7-10-21-16)17(25-18)22-13-5-8-20-9-6-13/h1-4,13,20H,5-10H2,(H2,19,26)(H3,21,22,23,24,25)
InChIKeyUKTYILXVHQCUHR-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.45
Rot. Bonds5

About 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 70657955) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID70657955
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3c(c(NC4CCNCC4)n2)CCN3)cc1
InChIInChI=1S/C18H23N7O/c19-15(26)11-1-3-12(4-2-11)23-18-24-16-14(7-10-21-16)17(25-18)22-13-5-8-20-9-6-13/h1-4,13,20H,5-10H2,(H2,19,26)(H3,21,22,23,24,25)
InChIKeyUKTYILXVHQCUHR-UHFFFAOYSA-N
XLogP1.45
TPSA116.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 70657955) is 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nc3c(c(NC4CCNCC4)n2)CCN3)cc1.
What is the InChIKey of 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is UKTYILXVHQCUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c19-15(26)11-1-3-12(4-2-11)23-18-24-16-14(7-10-21-16)17(25-18)22-13-5-8-20-9-6-13/h1-4,13,20H,5-10H2,(H2,19,26)(H3,21,22,23,24,25).
What are the key properties of 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 353.43 g/mol, XLogP of 1.45, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(piperidin-4-ylamino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 70657955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).