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

C29H35F3N8O — CID 89300174

IUPAC2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F3N8O/c1-18(33)4-2-5-20-12-21(14-23(13-20)29(30,31)32)25-15-22-17-40(28(41)39-26(22)38-25)24-8-6-19(7-9-24)16-36-10-3-11-37-27(34)35/h6-9,12-15,17-18,36H,2-5,10-11,16,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m0/s1
InChIKeyHGCHDIWJFBDZFU-SFHVURJKSA-N
MW568.65 g/mol
LogP3.82
Rot. Bonds12

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

2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 89300174) has the molecular formula C29H35F3N8O and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID89300174
Molecular FormulaC29H35F3N8O
Molecular Weight568.65 g/mol
Exact Mass568.29
IUPAC Name2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F3N8O/c1-18(33)4-2-5-20-12-21(14-23(13-20)29(30,31)32)25-15-22-17-40(28(41)39-26(22)38-25)24-8-6-19(7-9-24)16-36-10-3-11-37-27(34)35/h6-9,12-15,17-18,36H,2-5,10-11,16,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m0/s1
InChIKeyHGCHDIWJFBDZFU-SFHVURJKSA-N
XLogP3.82
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine 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-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 89300174) is 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is C[C@H](N)CCCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is HGCHDIWJFBDZFU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H35F3N8O/c1-18(33)4-2-5-20-12-21(14-23(13-20)29(30,31)32)25-15-22-17-40(28(41)39-26(22)38-25)24-8-6-19(7-9-24)16-36-10-3-11-37-27(34)35/h6-9,12-15,17-18,36H,2-5,10-11,16,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m0/s1.
What are the key properties of 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 568.65 g/mol, XLogP of 3.82, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 89300174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).