1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C21H29N7O2 — CID 156562950

IUPAC1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ccn[nH]3)n2)C1
InChIInChI=1S/C21H29N7O2/c1-2-21(29)28-7-3-4-17(15-28)23-19-12-16(14-27-8-10-30-11-9-27)13-20(25-19)24-18-5-6-22-26-18/h2,5-6,12-13,17H,1,3-4,7-11,14-15H2,(H3,22,23,24,25,26)
InChIKeyUTSIWVWSEJBGKY-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.97
Rot. Bonds7

About 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156562950) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID156562950
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ccn[nH]3)n2)C1
InChIInChI=1S/C21H29N7O2/c1-2-21(29)28-7-3-4-17(15-28)23-19-12-16(14-27-8-10-30-11-9-27)13-20(25-19)24-18-5-6-22-26-18/h2,5-6,12-13,17H,1,3-4,7-11,14-15H2,(H3,22,23,24,25,26)
InChIKeyUTSIWVWSEJBGKY-UHFFFAOYSA-N
XLogP1.97
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 156562950) is 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ccn[nH]3)n2)C1.
What is the InChIKey of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UTSIWVWSEJBGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-2-21(29)28-7-3-4-17(15-28)23-19-12-16(14-27-8-10-30-11-9-27)13-20(25-19)24-18-5-6-22-26-18/h2,5-6,12-13,17H,1,3-4,7-11,14-15H2,(H3,22,23,24,25,26).
What are the key properties of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 411.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1H-pyrazol-5-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156562950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).