6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H25N7O — CID 57393564

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIInChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-7-19(28)16-31)30-17-32(26(24)34)15-18-10-11-29-22-9-5-4-8-20(18)22/h4-5,8-11,17,19H,6-7,12-13,15-16,28H2,1H3/t19-/m0/s1
InChIKeyYKNGSJLQIZZOCJ-IBGZPJMESA-N
MW451.53 g/mol
LogP2.62
Rot. Bonds4

About 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57393564) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57393564
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21
InChIInChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-7-19(28)16-31)30-17-32(26(24)34)15-18-10-11-29-22-9-5-4-8-20(18)22/h4-5,8-11,17,19H,6-7,12-13,15-16,28H2,1H3/t19-/m0/s1
InChIKeyYKNGSJLQIZZOCJ-IBGZPJMESA-N
XLogP2.62
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57393564) is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is YKNGSJLQIZZOCJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-7-19(28)16-31)30-17-32(26(24)34)15-18-10-11-29-22-9-5-4-8-20(18)22/h4-5,8-11,17,19H,6-7,12-13,15-16,28H2,1H3/t19-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57393564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).