2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine

C34H40ClFN10O2 — CID 159468495

IUPAC2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine
SMILESCC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5ccc(=O)[nH]n5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C34H40ClFN10O2/c1-20(2)4-3-5-22-14-26(31(36)27(35)15-22)28-16-23-19-46(34(48)43-32(23)42-28)25-8-6-21(7-9-25)17-40-24(12-13-39-33(37)38)18-41-29-10-11-30(47)45-44-29/h6-11,14-16,19-20,24,40H,3-5,12-13,17-18H2,1-2H3,(H,41,44)(H,45,47)(H4,37,38,39)(H,42,43,48)/t24-/m1/s1
InChIKeyDIGWKIIGNSVTJY-XMMPIXPASA-N
MW675.21 g/mol
LogP4.47
Rot. Bonds15

About 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine

2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine (PubChem CID 159468495) has the molecular formula C34H40ClFN10O2 and a molecular weight of 675.21 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine
PubChem CID159468495
Molecular FormulaC34H40ClFN10O2
Molecular Weight675.21 g/mol
Exact Mass674.30
IUPAC Name2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine
SMILESCC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5ccc(=O)[nH]n5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C34H40ClFN10O2/c1-20(2)4-3-5-22-14-26(31(36)27(35)15-22)28-16-23-19-46(34(48)43-32(23)42-28)25-8-6-21(7-9-25)17-40-24(12-13-39-33(37)38)18-41-29-10-11-30(47)45-44-29/h6-11,14-16,19-20,24,40H,3-5,12-13,17-18H2,1-2H3,(H,41,44)(H,45,47)(H4,37,38,39)(H,42,43,48)/t24-/m1/s1
InChIKeyDIGWKIIGNSVTJY-XMMPIXPASA-N
XLogP4.47
TPSA184.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.21
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine?
The IUPAC name of 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine (CID 159468495) is 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine.
What is the SMILES notation for 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine?
The canonical SMILES for 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine is CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5ccc(=O)[nH]n5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine?
The InChIKey is DIGWKIIGNSVTJY-XMMPIXPASA-N. The full InChI is InChI=1S/C34H40ClFN10O2/c1-20(2)4-3-5-22-14-26(31(36)27(35)15-22)28-16-23-19-46(34(48)43-32(23)42-28)25-8-6-21(7-9-25)17-40-24(12-13-39-33(37)38)18-41-29-10-11-30(47)45-44-29/h6-11,14-16,19-20,24,40H,3-5,12-13,17-18H2,1-2H3,(H,41,44)(H,45,47)(H4,37,38,39)(H,42,43,48)/t24-/m1/s1.
What are the key properties of 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine?
2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine has a molecular weight of 675.21 g/mol, XLogP of 4.47, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(6-oxo-1H-pyridazin-3-yl)amino]butyl]guanidine is sourced from PubChem (CID 159468495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).