N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal

C30H34N6O3 — CID 155722970

IUPACN-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal
SMILESC=C(C)C=O.CNc1ccc(-c2c(-c3ccc(C(=O)NC4CC(O)C4)cc3)c3c(NC)ncnc3n2C)cc1
InChIInChI=1S/C26H28N6O2.C4H6O/c1-27-18-10-8-16(9-11-18)23-21(22-24(28-2)29-14-30-25(22)32(23)3)15-4-6-17(7-5-15)26(34)31-19-12-20(33)13-19;1-4(2)3-5/h4-11,14,19-20,27,33H,12-13H2,1-3H3,(H,31,34)(H,28,29,30);3H,1H2,2H3
InChIKeyVLZYEXSZSMAIBR-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.40
Rot. Bonds7

About N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal

N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal (PubChem CID 155722970) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal.

Molecular Properties

Compound NameN-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal
PubChem CID155722970
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC NameN-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal
SMILESC=C(C)C=O.CNc1ccc(-c2c(-c3ccc(C(=O)NC4CC(O)C4)cc3)c3c(NC)ncnc3n2C)cc1
InChIInChI=1S/C26H28N6O2.C4H6O/c1-27-18-10-8-16(9-11-18)23-21(22-24(28-2)29-14-30-25(22)32(23)3)15-4-6-17(7-5-15)26(34)31-19-12-20(33)13-19;1-4(2)3-5/h4-11,14,19-20,27,33H,12-13H2,1-3H3,(H,31,34)(H,28,29,30);3H,1H2,2H3
InChIKeyVLZYEXSZSMAIBR-UHFFFAOYSA-N
XLogP4.40
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
CID 155308956
N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 169284282
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 155309563
N-cyclopropyl-4-(methylamino)benzamide
CID 62170956
N-[4-[4-amino-5-[4-(cyclopentylmethylsulfonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309969
N-cycloheptyl-4-(methylamino)benzamide
CID 62165627
N-[4-[4-amino-5-[4-[(2R)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309310
N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309212
N-[4-[4-amino-5-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155308926
N-[4-[4-amino-5-[4-(3-methoxypiperidine-1-carbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722932
tert-butyl 3-[[4-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzoyl]amino]azetidine-1-carboxylate
CID 67259029
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide
CID 155309184

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal?
The IUPAC name of N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal (CID 155722970) is N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal.
What is the SMILES notation for N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal?
The canonical SMILES for N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal is C=C(C)C=O.CNc1ccc(-c2c(-c3ccc(C(=O)NC4CC(O)C4)cc3)c3c(NC)ncnc3n2C)cc1.
What is the InChIKey of N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal?
The InChIKey is VLZYEXSZSMAIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.C4H6O/c1-27-18-10-8-16(9-11-18)23-21(22-24(28-2)29-14-30-25(22)32(23)3)15-4-6-17(7-5-15)26(34)31-19-12-20(33)13-19;1-4(2)3-5/h4-11,14,19-20,27,33H,12-13H2,1-3H3,(H,31,34)(H,28,29,30);3H,1H2,2H3.
What are the key properties of N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal?
N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal has a molecular weight of 526.64 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxycyclobutyl)-4-[7-methyl-4-(methylamino)-6-[4-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzamide;2-methylprop-2-enal is sourced from PubChem (CID 155722970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).