(2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid

C31H37Cl2FN6O3 — CID 142073008

IUPAC(2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CC(Cl)=C(Cl)CC2)cc1)C(=O)O)C1CCCN(c2ncnc(NCCN3CCCC3)c2F)C1
InChIInChI=1S/C31H37Cl2FN6O3/c32-24-10-9-22(17-25(24)33)21-7-5-20(6-8-21)16-26(31(42)43)38-30(41)23-4-3-14-40(18-23)29-27(34)28(36-19-37-29)35-11-15-39-12-1-2-13-39/h5-8,17,19,23,26H,1-4,9-16,18H2,(H,38,41)(H,42,43)(H,35,36,37)/t23?,26-/m0/s1
InChIKeyQFTVCIFDYDZZKG-NASUQTAISA-N
MW631.58 g/mol
LogP5.02
Rot. Bonds11

About (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 142073008) has the molecular formula C31H37Cl2FN6O3 and a molecular weight of 631.58 g/mol. Its IUPAC name is (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID142073008
Molecular FormulaC31H37Cl2FN6O3
Molecular Weight631.58 g/mol
Exact Mass630.23
IUPAC Name(2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2=CC(Cl)=C(Cl)CC2)cc1)C(=O)O)C1CCCN(c2ncnc(NCCN3CCCC3)c2F)C1
InChIInChI=1S/C31H37Cl2FN6O3/c32-24-10-9-22(17-25(24)33)21-7-5-20(6-8-21)16-26(31(42)43)38-30(41)23-4-3-14-40(18-23)29-27(34)28(36-19-37-29)35-11-15-39-12-1-2-13-39/h5-8,17,19,23,26H,1-4,9-16,18H2,(H,38,41)(H,42,43)(H,35,36,37)/t23?,26-/m0/s1
InChIKeyQFTVCIFDYDZZKG-NASUQTAISA-N
XLogP5.02
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid (CID 142073008) is (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(C2=CC(Cl)=C(Cl)CC2)cc1)C(=O)O)C1CCCN(c2ncnc(NCCN3CCCC3)c2F)C1.
What is the InChIKey of (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is QFTVCIFDYDZZKG-NASUQTAISA-N. The full InChI is InChI=1S/C31H37Cl2FN6O3/c32-24-10-9-22(17-25(24)33)21-7-5-20(6-8-21)16-26(31(42)43)38-30(41)23-4-3-14-40(18-23)29-27(34)28(36-19-37-29)35-11-15-39-12-1-2-13-39/h5-8,17,19,23,26H,1-4,9-16,18H2,(H,38,41)(H,42,43)(H,35,36,37)/t23?,26-/m0/s1.
What are the key properties of (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 631.58 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 142073008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).