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

C30H37ClFN7O2 — CID 122450448

IUPAC2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCOC[C@H](C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H37ClFN7O2/c1-19(18-41-2)5-3-6-21-13-24(27(32)25(31)14-21)26-15-22-17-39(30(40)38-28(22)37-26)23-9-7-20(8-10-23)16-35-11-4-12-36-29(33)34/h7-10,13-15,17,19,35H,3-6,11-12,16,18H2,1-2H3,(H4,33,34,36)(H,37,38,40)/t19-/m1/s1
InChIKeyHJXHSXFYPCPYCK-LJQANCHMSA-N
MW582.12 g/mol
LogP4.53
Rot. Bonds14

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

2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 122450448) has the molecular formula C30H37ClFN7O2 and a molecular weight of 582.12 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID122450448
Molecular FormulaC30H37ClFN7O2
Molecular Weight582.12 g/mol
Exact Mass581.27
IUPAC Name2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCOC[C@H](C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H37ClFN7O2/c1-19(18-41-2)5-3-6-21-13-24(27(32)25(31)14-21)26-15-22-17-39(30(40)38-28(22)37-26)23-9-7-20(8-10-23)16-35-11-4-12-36-29(33)34/h7-10,13-15,17,19,35H,3-6,11-12,16,18H2,1-2H3,(H4,33,34,36)(H,37,38,40)/t19-/m1/s1
InChIKeyHJXHSXFYPCPYCK-LJQANCHMSA-N
XLogP4.53
TPSA136.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.12
LogP ≤ 54.53
H-Bond Donors ≤ 54
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-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-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-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 122450448) is 2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]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-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is COC[C@H](C)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-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is HJXHSXFYPCPYCK-LJQANCHMSA-N. The full InChI is InChI=1S/C30H37ClFN7O2/c1-19(18-41-2)5-3-6-21-13-24(27(32)25(31)14-21)26-15-22-17-39(30(40)38-28(22)37-26)23-9-7-20(8-10-23)16-35-11-4-12-36-29(33)34/h7-10,13-15,17,19,35H,3-6,11-12,16,18H2,1-2H3,(H4,33,34,36)(H,37,38,40)/t19-/m1/s1.
What are the key properties of 2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 582.12 g/mol, XLogP of 4.53, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-methoxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 122450448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).