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

C26H32N6O2 — CID 52953202

IUPAC3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(CO)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C26H32N6O2/c27-11-1-13-31(14-2-12-28)16-19-5-9-23(10-6-19)32-17-22-15-24(29-25(22)30-26(32)34)21-7-3-20(18-33)4-8-21/h3-10,15,17,33H,1-2,11-14,16,18,27-28H2,(H,29,30,34)
InChIKeyCJFLGICQKVPZDM-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.37
Rot. Bonds11

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

3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 52953202) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID52953202
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(CO)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C26H32N6O2/c27-11-1-13-31(14-2-12-28)16-19-5-9-23(10-6-19)32-17-22-15-24(29-25(22)30-26(32)34)21-7-3-20(18-33)4-8-21/h3-10,15,17,33H,1-2,11-14,16,18,27-28H2,(H,29,30,34)
InChIKeyCJFLGICQKVPZDM-UHFFFAOYSA-N
XLogP2.37
TPSA126.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.37
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]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 52953202) is 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(CO)cc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is CJFLGICQKVPZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c27-11-1-13-31(14-2-12-28)16-19-5-9-23(10-6-19)32-17-22-15-24(29-25(22)30-26(32)34)21-7-3-20(18-33)4-8-21/h3-10,15,17,33H,1-2,11-14,16,18,27-28H2,(H,29,30,34).
What are the key properties of 3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 460.58 g/mol, XLogP of 2.37, 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]phenyl]-6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 52953202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).