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

C30H38ClFN10O2 — CID 122540958

IUPAC2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@@H](CCN=C(N)N)CN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H38ClFN10O2/c1-17(33)3-2-4-19-11-23(26(32)24(31)12-19)25-13-20-15-42(30(43)41-27(20)40-25)21-7-5-18(6-8-21)16-44-22(14-39-29(36)37)9-10-38-28(34)35/h5-8,11-13,15,17,22H,2-4,9-10,14,16,33H2,1H3,(H4,34,35,38)(H4,36,37,39)(H,40,41,43)/t17-,22-/m0/s1
InChIKeyBJAQVQQXLPTGMH-JTSKRJEESA-N
MW625.15 g/mol
LogP2.67
Rot. Bonds14

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

2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine (PubChem CID 122540958) has the molecular formula C30H38ClFN10O2 and a molecular weight of 625.15 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
PubChem CID122540958
Molecular FormulaC30H38ClFN10O2
Molecular Weight625.15 g/mol
Exact Mass624.29
IUPAC Name2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@@H](CCN=C(N)N)CN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H38ClFN10O2/c1-17(33)3-2-4-19-11-23(26(32)24(31)12-19)25-13-20-15-42(30(43)41-27(20)40-25)21-7-5-18(6-8-21)16-44-22(14-39-29(36)37)9-10-38-28(34)35/h5-8,11-13,15,17,22H,2-4,9-10,14,16,33H2,1H3,(H4,34,35,38)(H4,36,37,39)(H,40,41,43)/t17-,22-/m0/s1
InChIKeyBJAQVQQXLPTGMH-JTSKRJEESA-N
XLogP2.67
TPSA214.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.15
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)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-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?
The IUPAC name of 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine (CID 122540958) is 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine.
What is the SMILES notation for 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?
The canonical SMILES for 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@@H](CCN=C(N)N)CN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?
The InChIKey is BJAQVQQXLPTGMH-JTSKRJEESA-N. The full InChI is InChI=1S/C30H38ClFN10O2/c1-17(33)3-2-4-19-11-23(26(32)24(31)12-19)25-13-20-15-42(30(43)41-27(20)40-25)21-7-5-18(6-8-21)16-44-22(14-39-29(36)37)9-10-38-28(34)35/h5-8,11-13,15,17,22H,2-4,9-10,14,16,33H2,1H3,(H4,34,35,38)(H4,36,37,39)(H,40,41,43)/t17-,22-/m0/s1.
What are the key properties of 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?
2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine has a molecular weight of 625.15 g/mol, XLogP of 2.67, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine is sourced from PubChem (CID 122540958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).