2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid

C27H28F3N5O3S — CID 122428041

IUPAC2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCC(=O)O)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H28F3N5O3S/c1-16(31)3-2-4-18-9-19(11-22(10-18)39-27(28,29)30)23-12-20-15-35(26(38)34-25(20)33-23)21-7-5-17(6-8-21)13-32-14-24(36)37/h5-12,15-16,32H,2-4,13-14,31H2,1H3,(H,36,37)(H,33,34,38)/t16-/m0/s1
InChIKeyVDZLQVVHUNVRRX-INIZCTEOSA-N
MW559.61 g/mol
LogP4.84
Rot. Bonds11

About 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid

2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid (PubChem CID 122428041) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid
PubChem CID122428041
Molecular FormulaC27H28F3N5O3S
Molecular Weight559.61 g/mol
Exact Mass559.19
IUPAC Name2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCC(=O)O)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H28F3N5O3S/c1-16(31)3-2-4-18-9-19(11-22(10-18)39-27(28,29)30)23-12-20-15-35(26(38)34-25(20)33-23)21-7-5-17(6-8-21)13-32-14-24(36)37/h5-12,15-16,32H,2-4,13-14,31H2,1H3,(H,36,37)(H,33,34,38)/t16-/m0/s1
InChIKeyVDZLQVVHUNVRRX-INIZCTEOSA-N
XLogP4.84
TPSA126.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid 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 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid (CID 122428041) is 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCC(=O)O)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid?
The InChIKey is VDZLQVVHUNVRRX-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-16(31)3-2-4-18-9-19(11-22(10-18)39-27(28,29)30)23-12-20-15-35(26(38)34-25(20)33-23)21-7-5-17(6-8-21)13-32-14-24(36)37/h5-12,15-16,32H,2-4,13-14,31H2,1H3,(H,36,37)(H,33,34,38)/t16-/m0/s1.
What are the key properties of 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid?
2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid has a molecular weight of 559.61 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 122428041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).