(2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid

C33H37F2N7O3 — CID 123320739

IUPAC(2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(C([C@@H]2CCCN2C(=O)O)C(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C33H37F2N7O3/c1-19-30(39-24-14-27(41-8-10-45-11-9-41)38-17-22(24)20-15-36-18-37-16-20)28-23(35)12-21(34)13-25(28)40-31(19)29(33(2,3)4)26-6-5-7-42(26)32(43)44/h12-18,26,29H,5-11H2,1-4H3,(H,43,44)(H,38,39,40)/t26-,29?/m0/s1
InChIKeyYULMWEDVGVGVKO-QUWDGAPNSA-N
MW617.70 g/mol
LogP6.53
Rot. Bonds6

About (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid

(2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid (PubChem CID 123320739) has the molecular formula C33H37F2N7O3 and a molecular weight of 617.70 g/mol. Its IUPAC name is (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid
PubChem CID123320739
Molecular FormulaC33H37F2N7O3
Molecular Weight617.70 g/mol
Exact Mass617.29
IUPAC Name(2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(C([C@@H]2CCCN2C(=O)O)C(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1
InChIInChI=1S/C33H37F2N7O3/c1-19-30(39-24-14-27(41-8-10-45-11-9-41)38-17-22(24)20-15-36-18-37-16-20)28-23(35)12-21(34)13-25(28)40-31(19)29(33(2,3)4)26-6-5-7-42(26)32(43)44/h12-18,26,29H,5-11H2,1-4H3,(H,43,44)(H,38,39,40)/t26-,29?/m0/s1
InChIKeyYULMWEDVGVGVKO-QUWDGAPNSA-N
XLogP6.53
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-N-(1H-indol-3-ylmethyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-4,5-diamine
CID 10253331
n-(6-(6-Aminopyridin-3-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 53321409
N-[6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
CID 59507725
N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
CID 59507892
N-[6-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine
CID 59507919
US10927111, Example 23
CID 155253606
US10927111, Example 22
CID 155253735
US10927111, Example 63
CID 155262767
5-N-[2-(1H-indol-3-yl)ethyl]-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-4,5-diamine
CID 10253975
2-Morpholino-6-(quinolin-3-ylamino)-4,5''-bipyrimidin-2''-ol
CID 53317512
N-(2-morpholino-6-(pyridin-3-yl)pyrimidin-4-yl)quinolin-3-amine
CID 53324065
N-(2-morpholino-4,5''-bipyrimidin-6-yl)quinolin-3-amine
CID 53324066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid (CID 123320739) is (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid is Cc1c(C([C@@H]2CCCN2C(=O)O)C(C)(C)C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cncnc1.
What is the InChIKey of (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YULMWEDVGVGVKO-QUWDGAPNSA-N. The full InChI is InChI=1S/C33H37F2N7O3/c1-19-30(39-24-14-27(41-8-10-45-11-9-41)38-17-22(24)20-15-36-18-37-16-20)28-23(35)12-21(34)13-25(28)40-31(19)29(33(2,3)4)26-6-5-7-42(26)32(43)44/h12-18,26,29H,5-11H2,1-4H3,(H,43,44)(H,38,39,40)/t26-,29?/m0/s1.
What are the key properties of (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid has a molecular weight of 617.70 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[5,7-difluoro-3-methyl-4-[(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)amino]quinolin-2-yl]-2,2-dimethylpropyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123320739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).