(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide

C24H28N6O4 — CID 123985144

IUPAC(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide
SMILES[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CO)CO
InChIInChI=1S/C24H28N6O4/c1-15-5-7-16(8-6-15)19-18(11-17(26-3)23(34)29-24(2,12-32)13-33)30(9-4-10-31)22-20(19)21(25)27-14-28-22/h5-8,11,14,31-33H,4,9-10,12-13H2,1-2H3,(H,29,34)(H2,25,27,28)/b17-11-
InChIKeyAFINITBDPCWNJZ-BOPFTXTBSA-N
MW464.53 g/mol
LogP1.49
Rot. Bonds9

About (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide (PubChem CID 123985144) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide
PubChem CID123985144
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide
SMILES[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CO)CO
InChIInChI=1S/C24H28N6O4/c1-15-5-7-16(8-6-15)19-18(11-17(26-3)23(34)29-24(2,12-32)13-33)30(9-4-10-31)22-20(19)21(25)27-14-28-22/h5-8,11,14,31-33H,4,9-10,12-13H2,1-2H3,(H,29,34)(H2,25,27,28)/b17-11-
InChIKeyAFINITBDPCWNJZ-BOPFTXTBSA-N
XLogP1.49
TPSA150.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?
The IUPAC name of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide (CID 123985144) is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)(CO)CO.
What is the InChIKey of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?
The InChIKey is AFINITBDPCWNJZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-15-5-7-16(8-6-15)19-18(11-17(26-3)23(34)29-24(2,12-32)13-33)30(9-4-10-31)22-20(19)21(25)27-14-28-22/h5-8,11,14,31-33H,4,9-10,12-13H2,1-2H3,(H,29,34)(H2,25,27,28)/b17-11-.
What are the key properties of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide?
(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 1.49, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-isocyanoprop-2-enamide is sourced from PubChem (CID 123985144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).