2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile

C27H29N7O — CID 46870260

IUPAC2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
SMILESCc1c[nH]c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc(-c3cccc(CC#N)c3)c12
InChIInChI=1S/C27H29N7O/c1-19-18-29-26-24(19)25(21-4-2-3-20(17-21)9-10-28)31-27(32-26)30-22-5-7-23(8-6-22)34-13-11-33(12-14-34)15-16-35/h2-8,17-18,35H,9,11-16H2,1H3,(H2,29,30,31,32)
InChIKeyMGCQENKAQXDYRP-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.86
Rot. Bonds7

About 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile

2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile (PubChem CID 46870260) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
PubChem CID46870260
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
SMILESCc1c[nH]c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc(-c3cccc(CC#N)c3)c12
InChIInChI=1S/C27H29N7O/c1-19-18-29-26-24(19)25(21-4-2-3-20(17-21)9-10-28)31-27(32-26)30-22-5-7-23(8-6-22)34-13-11-33(12-14-34)15-16-35/h2-8,17-18,35H,9,11-16H2,1H3,(H2,29,30,31,32)
InChIKeyMGCQENKAQXDYRP-UHFFFAOYSA-N
XLogP3.86
TPSA104.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile (CID 46870260) is 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile is Cc1c[nH]c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc(-c3cccc(CC#N)c3)c12.
What is the InChIKey of 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?
The InChIKey is MGCQENKAQXDYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-19-18-29-26-24(19)25(21-4-2-3-20(17-21)9-10-28)31-27(32-26)30-22-5-7-23(8-6-22)34-13-11-33(12-14-34)15-16-35/h2-8,17-18,35H,9,11-16H2,1H3,(H2,29,30,31,32).
What are the key properties of 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?
2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile has a molecular weight of 467.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 46870260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).