2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C22H26N8O — CID 176511081

IUPAC2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CC[C@H](C)N(c4cnn(C5CC5)c4)C3)nc21
InChIInChI=1S/C22H26N8O/c1-13-6-7-14(11-28(13)16-10-24-29(12-16)15-8-9-15)20-26-21-17-4-3-5-18(31-2)19(17)25-22(23)30(21)27-20/h3-5,10,12-15H,6-9,11H2,1-2H3,(H2,23,25)/t13-,14+/m0/s1
InChIKeyUKLCKKFLMCZXHO-UONOGXRCSA-N
MW418.51 g/mol
LogP3.17
Rot. Bonds4

About 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 176511081) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID176511081
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc([C@@H]3CC[C@H](C)N(c4cnn(C5CC5)c4)C3)nc21
InChIInChI=1S/C22H26N8O/c1-13-6-7-14(11-28(13)16-10-24-29(12-16)15-8-9-15)20-26-21-17-4-3-5-18(31-2)19(17)25-22(23)30(21)27-20/h3-5,10,12-15H,6-9,11H2,1-2H3,(H2,23,25)/t13-,14+/m0/s1
InChIKeyUKLCKKFLMCZXHO-UONOGXRCSA-N
XLogP3.17
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 176511081) is 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CC[C@H](C)N(c4cnn(C5CC5)c4)C3)nc21.
What is the InChIKey of 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is UKLCKKFLMCZXHO-UONOGXRCSA-N. The full InChI is InChI=1S/C22H26N8O/c1-13-6-7-14(11-28(13)16-10-24-29(12-16)15-8-9-15)20-26-21-17-4-3-5-18(31-2)19(17)25-22(23)30(21)27-20/h3-5,10,12-15H,6-9,11H2,1-2H3,(H2,23,25)/t13-,14+/m0/s1.
What are the key properties of 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 418.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-1-(1-cyclopropylpyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 176511081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).