4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide

C30H36N10O3 — CID 52953292

IUPAC4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
SMILESNC(=O)N/C(N)=N/CCCNCc1ccc(-n2cc3cc(-c4ccc(C(=O)NC5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H36N10O3/c31-28(39-29(32)42)35-13-1-12-34-17-19-2-8-24(9-3-19)40-18-22-16-25(37-26(22)38-30(40)43)20-4-6-21(7-5-20)27(41)36-23-10-14-33-15-11-23/h2-9,16,18,23,33-34H,1,10-15,17H2,(H,36,41)(H,37,38,43)(H5,31,32,35,39,42)
InChIKeyBKIKWCILESSHSL-UHFFFAOYSA-N
MW584.69 g/mol
LogP1.33
Rot. Bonds10

About 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide

4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide (PubChem CID 52953292) has the molecular formula C30H36N10O3 and a molecular weight of 584.69 g/mol. Its IUPAC name is 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
PubChem CID52953292
Molecular FormulaC30H36N10O3
Molecular Weight584.69 g/mol
Exact Mass584.30
IUPAC Name4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
SMILESNC(=O)N/C(N)=N/CCCNCc1ccc(-n2cc3cc(-c4ccc(C(=O)NC5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C30H36N10O3/c31-28(39-29(32)42)35-13-1-12-34-17-19-2-8-24(9-3-19)40-18-22-16-25(37-26(22)38-30(40)43)20-4-6-21(7-5-20)27(41)36-23-10-14-33-15-11-23/h2-9,16,18,23,33-34H,1,10-15,17H2,(H,36,41)(H,37,38,43)(H5,31,32,35,39,42)
InChIKeyBKIKWCILESSHSL-UHFFFAOYSA-N
XLogP1.33
TPSA197.34 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 51.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide (CID 52953292) is 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide is NC(=O)N/C(N)=N/CCCNCc1ccc(-n2cc3cc(-c4ccc(C(=O)NC5CCNCC5)cc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
The InChIKey is BKIKWCILESSHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O3/c31-28(39-29(32)42)35-13-1-12-34-17-19-2-8-24(9-3-19)40-18-22-16-25(37-26(22)38-30(40)43)20-4-6-21(7-5-20)27(41)36-23-10-14-33-15-11-23/h2-9,16,18,23,33-34H,1,10-15,17H2,(H,36,41)(H,37,38,43)(H5,31,32,35,39,42).
What are the key properties of 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide?
4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide has a molecular weight of 584.69 g/mol, XLogP of 1.33, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 52953292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).