4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide

C30H39N7O2 — CID 143645477

IUPAC4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide
SMILESCNCCNCCCCCCC(N)=O.O=Cc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H16N4O.C10H23N3O/c25-12-15-6-8-16(9-7-15)18-10-17-19(22-13-23-20(17)24-18)21-11-14-4-2-1-3-5-14;1-12-8-9-13-7-5-3-2-4-6-10(11)14/h1-10,12-13H,11H2,(H2,21,22,23,24);12-13H,2-9H2,1H3,(H2,11,14)
InChIKeyWTWDGHGTAOXEQA-UHFFFAOYSA-N
MW529.69 g/mol
LogP4.28
Rot. Bonds15

About 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide

4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide (PubChem CID 143645477) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide.

Molecular Properties

Compound Name4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide
PubChem CID143645477
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide
SMILESCNCCNCCCCCCC(N)=O.O=Cc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H16N4O.C10H23N3O/c25-12-15-6-8-16(9-7-15)18-10-17-19(22-13-23-20(17)24-18)21-11-14-4-2-1-3-5-14;1-12-8-9-13-7-5-3-2-4-6-10(11)14/h1-10,12-13H,11H2,(H2,21,22,23,24);12-13H,2-9H2,1H3,(H2,11,14)
InChIKeyWTWDGHGTAOXEQA-UHFFFAOYSA-N
XLogP4.28
TPSA137.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;2-[2-(methylamino)ethylamino]acetaldehyde;N-methylhydroxylamine
CID 143645374
6-[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanamide
CID 143645665
6-[[4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]-N-hydroxyhexanamide
CID 143645364
3-[4-[[[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]phenyl]prop-2-enoic acid
CID 69009474
8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid
CID 69164350
7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid
CID 91261960
6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid
CID 69234374
methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate
CID 69234367
4-[4-[(4-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 56934984
6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid
CID 69234296
(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid
CID 69006676
6-[4-(methylaminomethyl)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10155284

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide?
The IUPAC name of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide (CID 143645477) is 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide.
What is the SMILES notation for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide?
The canonical SMILES for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide is CNCCNCCCCCCC(N)=O.O=Cc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide?
The InChIKey is WTWDGHGTAOXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C10H23N3O/c25-12-15-6-8-16(9-7-15)18-10-17-19(22-13-23-20(17)24-18)21-11-14-4-2-1-3-5-14;1-12-8-9-13-7-5-3-2-4-6-10(11)14/h1-10,12-13H,11H2,(H2,21,22,23,24);12-13H,2-9H2,1H3,(H2,11,14).
What are the key properties of 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide?
4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide has a molecular weight of 529.69 g/mol, XLogP of 4.28, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzaldehyde;7-[2-(methylamino)ethylamino]heptanamide is sourced from PubChem (CID 143645477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).