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

C26H31FN6O — CID 70645613

IUPAC3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1ccccc1-c1cc2cn(-c3ccc(CN(CCCN)CCCN)c(F)c3)c(=O)nc2[nH]1
InChIInChI=1S/C26H31FN6O/c1-18-6-2-3-7-22(18)24-14-20-17-33(26(34)31-25(20)30-24)21-9-8-19(23(27)15-21)16-32(12-4-10-28)13-5-11-29/h2-3,6-9,14-15,17H,4-5,10-13,16,28-29H2,1H3,(H,30,31,34)
InChIKeyRJUKMMRELSPRHN-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.33
Rot. Bonds10

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

3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 70645613) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID70645613
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1ccccc1-c1cc2cn(-c3ccc(CN(CCCN)CCCN)c(F)c3)c(=O)nc2[nH]1
InChIInChI=1S/C26H31FN6O/c1-18-6-2-3-7-22(18)24-14-20-17-33(26(34)31-25(20)30-24)21-9-8-19(23(27)15-21)16-32(12-4-10-28)13-5-11-29/h2-3,6-9,14-15,17H,4-5,10-13,16,28-29H2,1H3,(H,30,31,34)
InChIKeyRJUKMMRELSPRHN-UHFFFAOYSA-N
XLogP3.33
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 70645613) is 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-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-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is Cc1ccccc1-c1cc2cn(-c3ccc(CN(CCCN)CCCN)c(F)c3)c(=O)nc2[nH]1.
What is the InChIKey of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is RJUKMMRELSPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-18-6-2-3-7-22(18)24-14-20-17-33(26(34)31-25(20)30-24)21-9-8-19(23(27)15-21)16-32(12-4-10-28)13-5-11-29/h2-3,6-9,14-15,17H,4-5,10-13,16,28-29H2,1H3,(H,30,31,34).
What are the key properties of 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 462.57 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 70645613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).