4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

C22H27N7O — CID 118900064

IUPAC4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCCC4)nc3)c2n1
InChIInChI=1S/C22H27N7O/c1-2-3-10-30-22-27-19-17(18(12-23)26-20(19)21(24)28-22)11-15-6-7-16(25-13-15)14-29-8-4-5-9-29/h6-7,13,26H,2-5,8-11,14H2,1H3,(H2,24,27,28)
InChIKeyQRQZSHLNAMNPHW-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.17
Rot. Bonds8

About 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 118900064) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
PubChem CID118900064
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCCC4)nc3)c2n1
InChIInChI=1S/C22H27N7O/c1-2-3-10-30-22-27-19-17(18(12-23)26-20(19)21(24)28-22)11-15-6-7-16(25-13-15)14-29-8-4-5-9-29/h6-7,13,26H,2-5,8-11,14H2,1H3,(H2,24,27,28)
InChIKeyQRQZSHLNAMNPHW-UHFFFAOYSA-N
XLogP3.17
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 118900064) is 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCCC4)nc3)c2n1.
What is the InChIKey of 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is QRQZSHLNAMNPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-2-3-10-30-22-27-19-17(18(12-23)26-20(19)21(24)28-22)11-15-6-7-16(25-13-15)14-29-8-4-5-9-29/h6-7,13,26H,2-5,8-11,14H2,1H3,(H2,24,27,28).
What are the key properties of 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?
4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 118900064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).