3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide

C29H38N8O3 — CID 122536908

IUPAC3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide
SMILESC=CC(=O)N1CCC[C@H](NC(=O)c2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C29H38N8O3/c1-4-25(38)36-12-6-9-23(18-36)32-27(39)21-8-5-7-20(15-21)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29/h4-5,7-8,15,17,19,22-23H,1,6,9-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35)/t23-/m0/s1
InChIKeyKEGHGZFHMWIENR-QHCPKHFHSA-N
MW546.68 g/mol
LogP3.36
Rot. Bonds9

About 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide

3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide (PubChem CID 122536908) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide
PubChem CID122536908
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Name3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide
SMILESC=CC(=O)N1CCC[C@H](NC(=O)c2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1
InChIInChI=1S/C29H38N8O3/c1-4-25(38)36-12-6-9-23(18-36)32-27(39)21-8-5-7-20(15-21)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29/h4-5,7-8,15,17,19,22-23H,1,6,9-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35)/t23-/m0/s1
InChIKeyKEGHGZFHMWIENR-QHCPKHFHSA-N
XLogP3.36
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide?
The IUPAC name of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide (CID 122536908) is 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide.
What is the SMILES notation for 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide?
The canonical SMILES for 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide is C=CC(=O)N1CCC[C@H](NC(=O)c2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.
What is the InChIKey of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide?
The InChIKey is KEGHGZFHMWIENR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-4-25(38)36-12-6-9-23(18-36)32-27(39)21-8-5-7-20(15-21)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29/h4-5,7-8,15,17,19,22-23H,1,6,9-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35)/t23-/m0/s1.
What are the key properties of 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide?
3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide has a molecular weight of 546.68 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-N-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzamide is sourced from PubChem (CID 122536908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).