4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C33H32FN7O3 — CID 139529618

IUPAC4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
InChIInChI=1S/C33H32FN7O3/c1-39(2)33(44)40-11-8-19(9-12-40)26-16-23-29(37-32(35)38-30(23)36-26)22-4-3-5-27(24(22)17-42)41-13-10-20-14-21(18-6-7-18)15-25(34)28(20)31(41)43/h3-5,8,10,13-16,18,42H,6-7,9,11-12,17H2,1-2H3,(H3,35,36,37,38)
InChIKeyNFJBREDEMVGORP-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.79
Rot. Bonds5

About 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139529618) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139529618
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Name4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
InChIInChI=1S/C33H32FN7O3/c1-39(2)33(44)40-11-8-19(9-12-40)26-16-23-29(37-32(35)38-30(23)36-26)22-4-3-5-27(24(22)17-42)41-13-10-20-14-21(18-6-7-18)15-25(34)28(20)31(41)43/h3-5,8,10,13-16,18,42H,6-7,9,11-12,17H2,1-2H3,(H3,35,36,37,38)
InChIKeyNFJBREDEMVGORP-UHFFFAOYSA-N
XLogP4.79
TPSA133.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139529618) is 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1.
What is the InChIKey of 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is NFJBREDEMVGORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-39(2)33(44)40-11-8-19(9-12-40)26-16-23-29(37-32(35)38-30(23)36-26)22-4-3-5-27(24(22)17-42)41-13-10-20-14-21(18-6-7-18)15-25(34)28(20)31(41)43/h3-5,8,10,13-16,18,42H,6-7,9,11-12,17H2,1-2H3,(H3,35,36,37,38).
What are the key properties of 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 593.66 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139529618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).