4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C28H27N5O2 — CID 162361997

IUPAC4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)c1
InChIInChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyZEVYGJZIWQEHME-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.83
Rot. Bonds5

About 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162361997) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162361997
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)c1
InChIInChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyZEVYGJZIWQEHME-UHFFFAOYSA-N
XLogP5.83
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162361997) is 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)c1.
What is the InChIKey of 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is ZEVYGJZIWQEHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31).
What are the key properties of 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162361997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).