(2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone

C22H29N5O — CID 24995040

IUPAC(2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C22H29N5O/c1-14(2)12-16-13-27(11-10-24-16)19-8-7-17(15-5-6-15)20(26-19)21(28)18-4-3-9-25-22(18)23/h3-4,7-9,14-16,24H,5-6,10-13H2,1-2H3,(H2,23,25)/t16-/m0/s1
InChIKeyCQBKEYNDDXJYNG-INIZCTEOSA-N
MW379.51 g/mol
LogP2.99
Rot. Bonds6

About (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone (PubChem CID 24995040) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
PubChem CID24995040
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
SMILESCC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CCN1
InChIInChI=1S/C22H29N5O/c1-14(2)12-16-13-27(11-10-24-16)19-8-7-17(15-5-6-15)20(26-19)21(28)18-4-3-9-25-22(18)23/h3-4,7-9,14-16,24H,5-6,10-13H2,1-2H3,(H2,23,25)/t16-/m0/s1
InChIKeyCQBKEYNDDXJYNG-INIZCTEOSA-N
XLogP2.99
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone (CID 24995040) is (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone is CC(C)C[C@H]1CN(c2ccc(C3CC3)c(C(=O)c3cccnc3N)n2)CCN1.
What is the InChIKey of (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
The InChIKey is CQBKEYNDDXJYNG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O/c1-14(2)12-16-13-27(11-10-24-16)19-8-7-17(15-5-6-15)20(26-19)21(28)18-4-3-9-25-22(18)23/h3-4,7-9,14-16,24H,5-6,10-13H2,1-2H3,(H2,23,25)/t16-/m0/s1.
What are the key properties of (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone has a molecular weight of 379.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[3-cyclopropyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 24995040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).