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

C27H27F3N6OS — CID 122428053

IUPAC2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetonitrile
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCC#N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H27F3N6OS/c1-17(32)3-2-4-19-11-20(13-23(12-19)38-27(28,29)30)24-14-21-16-36(26(37)35-25(21)34-24)22-7-5-18(6-8-22)15-33-10-9-31/h5-8,11-14,16-17,33H,2-4,10,15,32H2,1H3,(H,34,35,37)/t17-/m0/s1
InChIKeyTYEDMHUFBQZYBR-KRWDZBQOSA-N
MW540.62 g/mol
LogP5.28
Rot. Bonds10

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

2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetonitrile (PubChem CID 122428053) has the molecular formula C27H27F3N6OS and a molecular weight of 540.62 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]acetonitrile.

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]acetonitrile
PubChem CID122428053
Molecular FormulaC27H27F3N6OS
Molecular Weight540.62 g/mol
Exact Mass540.19
IUPAC Name2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetonitrile
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCC#N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H27F3N6OS/c1-17(32)3-2-4-19-11-20(13-23(12-19)38-27(28,29)30)24-14-21-16-36(26(37)35-25(21)34-24)22-7-5-18(6-8-22)15-33-10-9-31/h5-8,11-14,16-17,33H,2-4,10,15,32H2,1H3,(H,34,35,37)/t17-/m0/s1
InChIKeyTYEDMHUFBQZYBR-KRWDZBQOSA-N
XLogP5.28
TPSA112.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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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]acetonitrile?
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]acetonitrile (CID 122428053) is 2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetonitrile.
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]acetonitrile?
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]acetonitrile is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCC#N)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]acetonitrile?
The InChIKey is TYEDMHUFBQZYBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27F3N6OS/c1-17(32)3-2-4-19-11-20(13-23(12-19)38-27(28,29)30)24-14-21-16-36(26(37)35-25(21)34-24)22-7-5-18(6-8-22)15-33-10-9-31/h5-8,11-14,16-17,33H,2-4,10,15,32H2,1H3,(H,34,35,37)/t17-/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]acetonitrile?
2-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]acetonitrile has a molecular weight of 540.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 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]acetonitrile is sourced from PubChem (CID 122428053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).