2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine

C31H41ClFN9O2 — CID 145398413

IUPAC2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine
SMILESCCCC(NCCCN=C(N)N)c1ncc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1CO
InChIInChI=1S/C31H41ClFN9O2/c1-3-6-25(37-9-5-10-38-30(35)36)28-21(17-43)13-22(15-39-28)42-16-20-14-26(40-29(20)41-31(42)44)23-11-19(8-4-7-18(2)34)12-24(32)27(23)33/h11-16,18,25,37,43H,3-10,17,34H2,1-2H3,(H4,35,36,38)(H,40,41,44)
InChIKeyMTWFCXXASGPGLP-UHFFFAOYSA-N
MW626.18 g/mol
LogP3.82
Rot. Bonds15

About 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine

2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine (PubChem CID 145398413) has the molecular formula C31H41ClFN9O2 and a molecular weight of 626.18 g/mol. Its IUPAC name is 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine
PubChem CID145398413
Molecular FormulaC31H41ClFN9O2
Molecular Weight626.18 g/mol
Exact Mass625.31
IUPAC Name2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine
SMILESCCCC(NCCCN=C(N)N)c1ncc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1CO
InChIInChI=1S/C31H41ClFN9O2/c1-3-6-25(37-9-5-10-38-30(35)36)28-21(17-43)13-22(15-39-28)42-16-20-14-26(40-29(20)41-31(42)44)23-11-19(8-4-7-18(2)34)12-24(32)27(23)33/h11-16,18,25,37,43H,3-10,17,34H2,1-2H3,(H4,35,36,38)(H,40,41,44)
InChIKeyMTWFCXXASGPGLP-UHFFFAOYSA-N
XLogP3.82
TPSA186.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.18
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine?
The IUPAC name of 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine (CID 145398413) is 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine is CCCC(NCCCN=C(N)N)c1ncc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1CO.
What is the InChIKey of 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine?
The InChIKey is MTWFCXXASGPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClFN9O2/c1-3-6-25(37-9-5-10-38-30(35)36)28-21(17-43)13-22(15-39-28)42-16-20-14-26(40-29(20)41-31(42)44)23-11-19(8-4-7-18(2)34)12-24(32)27(23)33/h11-16,18,25,37,43H,3-10,17,34H2,1-2H3,(H4,35,36,38)(H,40,41,44).
What are the key properties of 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine?
2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine has a molecular weight of 626.18 g/mol, XLogP of 3.82, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine is sourced from PubChem (CID 145398413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).