2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid

C25H30N6O3S — CID 154653522

IUPAC2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(CC(C)(C)C(=O)O)cc4=O)cn3)C2)nc1
InChIInChI=1S/C25H30N6O3S/c1-25(2,23(33)34)12-16-8-9-31(22(32)10-16)19-6-7-21(26-13-19)29-17-4-5-18(11-17)30-24-27-14-20(35-3)15-28-24/h6-10,13-15,17-18H,4-5,11-12H2,1-3H3,(H,26,29)(H,33,34)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyHIYWFPXCLLNGBY-ROUUACIJSA-N
MW494.62 g/mol
LogP3.84
Rot. Bonds9

About 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid

2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid (PubChem CID 154653522) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid
PubChem CID154653522
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(CC(C)(C)C(=O)O)cc4=O)cn3)C2)nc1
InChIInChI=1S/C25H30N6O3S/c1-25(2,23(33)34)12-16-8-9-31(22(32)10-16)19-6-7-21(26-13-19)29-17-4-5-18(11-17)30-24-27-14-20(35-3)15-28-24/h6-10,13-15,17-18H,4-5,11-12H2,1-3H3,(H,26,29)(H,33,34)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyHIYWFPXCLLNGBY-ROUUACIJSA-N
XLogP3.84
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid (CID 154653522) is 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(CC(C)(C)C(=O)O)cc4=O)cn3)C2)nc1.
What is the InChIKey of 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid?
The InChIKey is HIYWFPXCLLNGBY-ROUUACIJSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-25(2,23(33)34)12-16-8-9-31(22(32)10-16)19-6-7-21(26-13-19)29-17-4-5-18(11-17)30-24-27-14-20(35-3)15-28-24/h6-10,13-15,17-18H,4-5,11-12H2,1-3H3,(H,26,29)(H,33,34)(H,27,28,30)/t17-,18-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid?
2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid has a molecular weight of 494.62 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-2-oxo-4-pyridinyl]propanoic acid is sourced from PubChem (CID 154653522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).