(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C25H29N7O2 — CID 52939144

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCN(C)CC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H29N7O2/c1-17-4-6-18(7-5-17)21-20(14-19(15-26)25(34)31-11-9-30(2)10-12-31)32(8-3-13-33)24-22(21)23(27)28-16-29-24/h4-7,14,16,33H,3,8-13H2,1-2H3,(H2,27,28,29)/b19-14+
InChIKeyABLOIHSPETWVRL-XMHGGMMESA-N
MW459.55 g/mol
LogP2.05
Rot. Bonds6

About (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 52939144) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID52939144
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCN(C)CC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H29N7O2/c1-17-4-6-18(7-5-17)21-20(14-19(15-26)25(34)31-11-9-30(2)10-12-31)32(8-3-13-33)24-22(21)23(27)28-16-29-24/h4-7,14,16,33H,3,8-13H2,1-2H3,(H2,27,28,29)/b19-14+
InChIKeyABLOIHSPETWVRL-XMHGGMMESA-N
XLogP2.05
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.05
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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 52939144) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is Cc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCN(C)CC3)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-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ABLOIHSPETWVRL-XMHGGMMESA-N. The full InChI is InChI=1S/C25H29N7O2/c1-17-4-6-18(7-5-17)21-20(14-19(15-26)25(34)31-11-9-30(2)10-12-31)32(8-3-13-33)24-22(21)23(27)28-16-29-24/h4-7,14,16,33H,3,8-13H2,1-2H3,(H2,27,28,29)/b19-14+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 459.55 g/mol, XLogP of 2.05, 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-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 52939144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).