2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine

C31H36ClFN10O2 — CID 122541099

IUPAC2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)Cc5ncon5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H36ClFN10O2/c1-18(34)3-2-4-20-11-24(28(33)25(32)12-20)26-13-21-16-43(31(44)41-29(21)40-26)23-7-5-19(6-8-23)15-38-22(9-10-37-30(35)36)14-27-39-17-45-42-27/h5-8,11-13,16-18,22,38H,2-4,9-10,14-15,34H2,1H3,(H4,35,36,37)(H,40,41,44)/t18-,22+/m0/s1
InChIKeyLPPVHUPDVSLBKZ-PGRDOPGGSA-N
MW635.15 g/mol
LogP3.59
Rot. Bonds14

About 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine

2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine (PubChem CID 122541099) has the molecular formula C31H36ClFN10O2 and a molecular weight of 635.15 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine
PubChem CID122541099
Molecular FormulaC31H36ClFN10O2
Molecular Weight635.15 g/mol
Exact Mass634.27
IUPAC Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)Cc5ncon5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H36ClFN10O2/c1-18(34)3-2-4-20-11-24(28(33)25(32)12-20)26-13-21-16-43(31(44)41-29(21)40-26)23-7-5-19(6-8-23)15-38-22(9-10-37-30(35)36)14-27-39-17-45-42-27/h5-8,11-13,16-18,22,38H,2-4,9-10,14-15,34H2,1H3,(H4,35,36,37)(H,40,41,44)/t18-,22+/m0/s1
InChIKeyLPPVHUPDVSLBKZ-PGRDOPGGSA-N
XLogP3.59
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.15
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]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-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine?
The IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine (CID 122541099) is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine.
What is the SMILES notation for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine?
The canonical SMILES for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)Cc5ncon5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine?
The InChIKey is LPPVHUPDVSLBKZ-PGRDOPGGSA-N. The full InChI is InChI=1S/C31H36ClFN10O2/c1-18(34)3-2-4-20-11-24(28(33)25(32)12-20)26-13-21-16-43(31(44)41-29(21)40-26)23-7-5-19(6-8-23)15-38-22(9-10-37-30(35)36)14-27-39-17-45-42-27/h5-8,11-13,16-18,22,38H,2-4,9-10,14-15,34H2,1H3,(H4,35,36,37)(H,40,41,44)/t18-,22+/m0/s1.
What are the key properties of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine?
2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine has a molecular weight of 635.15 g/mol, XLogP of 3.59, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-(1,2,4-oxadiazol-3-yl)butyl]guanidine is sourced from PubChem (CID 122541099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).