2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C29H36ClFN8O2 — CID 122456525

IUPAC2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCOC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C29H36ClFN8O2/c1-41-17-21(32)5-2-4-19-12-23(26(31)24(30)13-19)25-14-20-16-39(29(40)38-27(20)37-25)22-8-6-18(7-9-22)15-35-10-3-11-36-28(33)34/h6-9,12-14,16,21,35H,2-5,10-11,15,17,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t21-/m1/s1
InChIKeyBKNQQXKHDAYZDI-OAQYLSRUSA-N
MW583.11 g/mol
LogP3.22
Rot. Bonds14

About 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 122456525) has the molecular formula C29H36ClFN8O2 and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID122456525
Molecular FormulaC29H36ClFN8O2
Molecular Weight583.11 g/mol
Exact Mass582.26
IUPAC Name2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCOC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C29H36ClFN8O2/c1-41-17-21(32)5-2-4-19-12-23(26(31)24(30)13-19)25-14-20-16-39(29(40)38-27(20)37-25)22-8-6-18(7-9-22)15-35-10-3-11-36-28(33)34/h6-9,12-14,16,21,35H,2-5,10-11,15,17,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t21-/m1/s1
InChIKeyBKNQQXKHDAYZDI-OAQYLSRUSA-N
XLogP3.22
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.11
LogP ≤ 53.22
H-Bond Donors ≤ 55
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'}

Analyze 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 122456525) is 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is COC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is BKNQQXKHDAYZDI-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H36ClFN8O2/c1-41-17-21(32)5-2-4-19-12-23(26(31)24(30)13-19)25-14-20-16-39(29(40)38-27(20)37-25)22-8-6-18(7-9-22)15-35-10-3-11-36-28(33)34/h6-9,12-14,16,21,35H,2-5,10-11,15,17,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t21-/m1/s1.
What are the key properties of 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 583.11 g/mol, XLogP of 3.22, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[5-[(4R)-4-amino-5-methoxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 122456525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).