(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C24H26N6O3 — CID 52939383

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCOCC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O3/c1-16-3-5-17(6-4-16)20-19(13-18(14-25)24(32)29-8-11-33-12-9-29)30(7-2-10-31)23-21(20)22(26)27-15-28-23/h3-6,13,15,31H,2,7-12H2,1H3,(H2,26,27,28)/b18-13+
InChIKeyMPGXYPKCYDKHRF-QGOAFFKASA-N
MW446.51 g/mol
LogP2.14
Rot. Bonds6

About (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 52939383) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID52939383
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCOCC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O3/c1-16-3-5-17(6-4-16)20-19(13-18(14-25)24(32)29-8-11-33-12-9-29)30(7-2-10-31)23-21(20)22(26)27-15-28-23/h3-6,13,15,31H,2,7-12H2,1H3,(H2,26,27,28)/b18-13+
InChIKeyMPGXYPKCYDKHRF-QGOAFFKASA-N
XLogP2.14
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 52939383) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCOCC3)n(CCCO)c3ncnc(N)c23)cc1.
What is the InChIKey of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is MPGXYPKCYDKHRF-QGOAFFKASA-N. The full InChI is InChI=1S/C24H26N6O3/c1-16-3-5-17(6-4-16)20-19(13-18(14-25)24(32)29-8-11-33-12-9-29)30(7-2-10-31)23-21(20)22(26)27-15-28-23/h3-6,13,15,31H,2,7-12H2,1H3,(H2,26,27,28)/b18-13+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 446.51 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 52939383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).