2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine

C30H37F3N8O2 — CID 122428548

IUPAC2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H](CO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N8O2/c1-18(34)4-2-5-19-12-21(14-23(13-19)30(31,32)33)25-15-22-16-41(29(43)40-27(22)39-25)24-8-6-20(7-9-24)26(17-42)37-10-3-11-38-28(35)36/h6-9,12-16,18,26,37,42H,2-5,10-11,17,34H2,1H3,(H4,35,36,38)(H,39,40,43)/t18-,26+/m0/s1
InChIKeyCIALNULLDNWBRA-HFJWLAOPSA-N
MW598.67 g/mol
LogP3.36
Rot. Bonds13

About 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine (PubChem CID 122428548) has the molecular formula C30H37F3N8O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine
PubChem CID122428548
Molecular FormulaC30H37F3N8O2
Molecular Weight598.67 g/mol
Exact Mass598.30
IUPAC Name2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H](CO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H37F3N8O2/c1-18(34)4-2-5-19-12-21(14-23(13-19)30(31,32)33)25-15-22-16-41(29(43)40-27(22)39-25)24-8-6-20(7-9-24)26(17-42)37-10-3-11-38-28(35)36/h6-9,12-16,18,26,37,42H,2-5,10-11,17,34H2,1H3,(H4,35,36,38)(H,39,40,43)/t18-,26+/m0/s1
InChIKeyCIALNULLDNWBRA-HFJWLAOPSA-N
XLogP3.36
TPSA173.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine (CID 122428548) is 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc([C@@H](CO)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine?
The InChIKey is CIALNULLDNWBRA-HFJWLAOPSA-N. The full InChI is InChI=1S/C30H37F3N8O2/c1-18(34)4-2-5-19-12-21(14-23(13-19)30(31,32)33)25-15-22-16-41(29(43)40-27(22)39-25)24-8-6-20(7-9-24)26(17-42)37-10-3-11-38-28(35)36/h6-9,12-16,18,26,37,42H,2-5,10-11,17,34H2,1H3,(H4,35,36,38)(H,39,40,43)/t18-,26+/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine?
2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine has a molecular weight of 598.67 g/mol, XLogP of 3.36, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-hydroxyethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).