1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one

C26H35N5O2 — CID 174760940

IUPAC1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one
SMILESCCCCc1nc(N)c2c(n1)c(CC(=O)CC1CCNCC1)cn2COCc1ccccc1
InChIInChI=1S/C26H35N5O2/c1-2-3-9-23-29-24-21(15-22(32)14-19-10-12-28-13-11-19)16-31(25(24)26(27)30-23)18-33-17-20-7-5-4-6-8-20/h4-8,16,19,28H,2-3,9-15,17-18H2,1H3,(H2,27,29,30)
InChIKeyFKFJEVDORKOBMS-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.03
Rot. Bonds11

About 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one

1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one (PubChem CID 174760940) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one.

Molecular Properties

Compound Name1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one
PubChem CID174760940
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one
SMILESCCCCc1nc(N)c2c(n1)c(CC(=O)CC1CCNCC1)cn2COCc1ccccc1
InChIInChI=1S/C26H35N5O2/c1-2-3-9-23-29-24-21(15-22(32)14-19-10-12-28-13-11-19)16-31(25(24)26(27)30-23)18-33-17-20-7-5-4-6-8-20/h4-8,16,19,28H,2-3,9-15,17-18H2,1H3,(H2,27,29,30)
InChIKeyFKFJEVDORKOBMS-UHFFFAOYSA-N
XLogP4.03
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one?
The IUPAC name of 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one (CID 174760940) is 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one.
What is the SMILES notation for 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one?
The canonical SMILES for 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one is CCCCc1nc(N)c2c(n1)c(CC(=O)CC1CCNCC1)cn2COCc1ccccc1.
What is the InChIKey of 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one?
The InChIKey is FKFJEVDORKOBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-2-3-9-23-29-24-21(15-22(32)14-19-10-12-28-13-11-19)16-31(25(24)26(27)30-23)18-33-17-20-7-5-4-6-8-20/h4-8,16,19,28H,2-3,9-15,17-18H2,1H3,(H2,27,29,30).
What are the key properties of 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one?
1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one has a molecular weight of 449.60 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-butyl-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-2-one is sourced from PubChem (CID 174760940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).