3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C26H31FN6O2 — CID 70645622

IUPAC3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccccc4CO)[nH]c3nc2=O)cc1F
InChIInChI=1S/C26H31FN6O2/c27-23-14-21(8-7-18(23)15-32(11-3-9-28)12-4-10-29)33-16-20-13-24(30-25(20)31-26(33)35)22-6-2-1-5-19(22)17-34/h1-2,5-8,13-14,16,34H,3-4,9-12,15,17,28-29H2,(H,30,31,35)
InChIKeyLKEJKSDKKABJCX-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.51
Rot. Bonds11

About 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 70645622) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID70645622
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccccc4CO)[nH]c3nc2=O)cc1F
InChIInChI=1S/C26H31FN6O2/c27-23-14-21(8-7-18(23)15-32(11-3-9-28)12-4-10-29)33-16-20-13-24(30-25(20)31-26(33)35)22-6-2-1-5-19(22)17-34/h1-2,5-8,13-14,16,34H,3-4,9-12,15,17,28-29H2,(H,30,31,35)
InChIKeyLKEJKSDKKABJCX-UHFFFAOYSA-N
XLogP2.51
TPSA126.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 70645622) is 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccccc4CO)[nH]c3nc2=O)cc1F.
What is the InChIKey of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is LKEJKSDKKABJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c27-23-14-21(8-7-18(23)15-32(11-3-9-28)12-4-10-29)33-16-20-13-24(30-25(20)31-26(33)35)22-6-2-1-5-19(22)17-34/h1-2,5-8,13-14,16,34H,3-4,9-12,15,17,28-29H2,(H,30,31,35).
What are the key properties of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 478.57 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 70645622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).