(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one

C24H26N6O3 — CID 123567633

IUPAC(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCOCC1
InChIInChI=1S/C24H26N6O3/c1-16-4-6-17(7-5-16)20-19(14-18(26-2)24(32)29-9-12-33-13-10-29)30(8-3-11-31)23-21(20)22(25)27-15-28-23/h4-7,14-15,31H,3,8-13H2,1H3,(H2,25,27,28)/b18-14-
InChIKeyLDEFECNGHTWSIP-JXAWBTAJSA-N
MW446.51 g/mol
LogP2.49
Rot. Bonds6

About (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 123567633) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one
PubChem CID123567633
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one
SMILES[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCOCC1
InChIInChI=1S/C24H26N6O3/c1-16-4-6-17(7-5-16)20-19(14-18(26-2)24(32)29-9-12-33-13-10-29)30(8-3-11-31)23-21(20)22(25)27-15-28-23/h4-7,14-15,31H,3,8-13H2,1H3,(H2,25,27,28)/b18-14-
InChIKeyLDEFECNGHTWSIP-JXAWBTAJSA-N
XLogP2.49
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one with MolForge

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Related Compounds

(E)-Methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)acrylate
CID 16662748
(E)-tert-Butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
CID 52938516
(E)-3-(4-Amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyano-N-isopropylacrylamide
CID 52938644
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide
CID 52939498
(E)-3-(4-Amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)acrylonitrile
CID 56840684
4-(4-acetamidophenyl)-7-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 127047799
7-methyl-N-(3-morpholin-4-ylpropyl)-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 127047800
1-Ethyl-3-[4-(3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl)phenyl]urea
CID 137637367
1-ethyl-3-[4-[7-[(3S)-3-methylmorpholin-4-yl]-3-propylimidazo[4,5-b]pyridin-5-yl]phenyl]urea
CID 137645884
1-Ethyl-3-[4-(7-morpholin-4-yl-3-propylimidazo[4,5-b]pyridin-5-yl)phenyl]urea
CID 137656570
2-[4-[4-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 168269320
6-[4-(Morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxamide
CID 76332029

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]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one (CID 123567633) is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is LDEFECNGHTWSIP-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-16-4-6-17(7-5-16)20-19(14-18(26-2)24(32)29-9-12-33-13-10-29)30(8-3-11-31)23-21(20)22(25)27-15-28-23/h4-7,14-15,31H,3,8-13H2,1H3,(H2,25,27,28)/b18-14-.
What are the key properties of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one?
(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 446.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-isocyano-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 123567633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).