N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide

C29H29FN6OS — CID 58089348

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide
SMILESCN(C)c1ccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc2c1
InChIInChI=1S/C29H29FN6OS/c1-35(2)21-11-12-22-18(14-21)6-5-9-26(22)38(37)34-25-13-10-19(15-24(25)30)23-16-36(20-7-3-4-8-20)29-27(23)28(31)32-17-33-29/h5-6,9-17,20,34H,3-4,7-8H2,1-2H3,(H2,31,32,33)
InChIKeyFVRYIROWWAMJOO-UHFFFAOYSA-N
MW528.66 g/mol
LogP6.29
Rot. Bonds6

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide (PubChem CID 58089348) has the molecular formula C29H29FN6OS and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide
PubChem CID58089348
Molecular FormulaC29H29FN6OS
Molecular Weight528.66 g/mol
Exact Mass528.21
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide
SMILESCN(C)c1ccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc2c1
InChIInChI=1S/C29H29FN6OS/c1-35(2)21-11-12-22-18(14-21)6-5-9-26(22)38(37)34-25-13-10-19(15-24(25)30)23-16-36(20-7-3-4-8-20)29-27(23)28(31)32-17-33-29/h5-6,9-17,20,34H,3-4,7-8H2,1-2H3,(H2,31,32,33)
InChIKeyFVRYIROWWAMJOO-UHFFFAOYSA-N
XLogP6.29
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide (CID 58089348) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide is CN(C)c1ccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc2c1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide?
The InChIKey is FVRYIROWWAMJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6OS/c1-35(2)21-11-12-22-18(14-21)6-5-9-26(22)38(37)34-25-13-10-19(15-24(25)30)23-16-36(20-7-3-4-8-20)29-27(23)28(31)32-17-33-29/h5-6,9-17,20,34H,3-4,7-8H2,1-2H3,(H2,31,32,33).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide has a molecular weight of 528.66 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide is sourced from PubChem (CID 58089348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).