7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

C21H27N7O2 — CID 163761918

IUPAC7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C(\CC)c1cc(-c2cc(=O)n3cc(N4CCN(CCO)[C@H](C)C4)ccc3n2)[nH]n1
InChIInChI=1S/C21H27N7O2/c1-3-16(22)17-10-19(25-24-17)18-11-21(30)28-13-15(4-5-20(28)23-18)27-7-6-26(8-9-29)14(2)12-27/h4-5,10-11,13-14,22,29H,3,6-9,12H2,1-2H3,(H,24,25)/b22-16+/t14-/m1/s1
InChIKeyLYXDKXJUOKRTFX-TYIKUYDASA-N
MW409.49 g/mol
LogP1.37
Rot. Bonds6

About 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 163761918) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID163761918
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C(\CC)c1cc(-c2cc(=O)n3cc(N4CCN(CCO)[C@H](C)C4)ccc3n2)[nH]n1
InChIInChI=1S/C21H27N7O2/c1-3-16(22)17-10-19(25-24-17)18-11-21(30)28-13-15(4-5-20(28)23-18)27-7-6-26(8-9-29)14(2)12-27/h4-5,10-11,13-14,22,29H,3,6-9,12H2,1-2H3,(H,24,25)/b22-16+/t14-/m1/s1
InChIKeyLYXDKXJUOKRTFX-TYIKUYDASA-N
XLogP1.37
TPSA113.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one (CID 163761918) is 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one is [H]/N=C(\CC)c1cc(-c2cc(=O)n3cc(N4CCN(CCO)[C@H](C)C4)ccc3n2)[nH]n1.
What is the InChIKey of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LYXDKXJUOKRTFX-TYIKUYDASA-N. The full InChI is InChI=1S/C21H27N7O2/c1-3-16(22)17-10-19(25-24-17)18-11-21(30)28-13-15(4-5-20(28)23-18)27-7-6-26(8-9-29)14(2)12-27/h4-5,10-11,13-14,22,29H,3,6-9,12H2,1-2H3,(H,24,25)/b22-16+/t14-/m1/s1.
What are the key properties of 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one?
7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-(3-propanimidoyl-1H-pyrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 163761918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).