N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide

C24H30N8O — CID 146281796

IUPACN-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ncc1Nc1cc(NC2CCC2)c(C#N)cn1
InChIInChI=1S/C24H30N8O/c1-3-24(33)30-20-13-23(32-10-8-31(4-2)9-11-32)27-16-21(20)29-22-12-19(17(14-25)15-26-22)28-18-6-5-7-18/h3,12-13,15-16,18H,1,4-11H2,2H3,(H2,26,28,29)(H,27,30,33)
InChIKeyCXYSZTMJLAJJSK-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.32
Rot. Bonds8

About N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide

N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide (PubChem CID 146281796) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
PubChem CID146281796
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC NameN-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ncc1Nc1cc(NC2CCC2)c(C#N)cn1
InChIInChI=1S/C24H30N8O/c1-3-24(33)30-20-13-23(32-10-8-31(4-2)9-11-32)27-16-21(20)29-22-12-19(17(14-25)15-26-22)28-18-6-5-7-18/h3,12-13,15-16,18H,1,4-11H2,2H3,(H2,26,28,29)(H,27,30,33)
InChIKeyCXYSZTMJLAJJSK-UHFFFAOYSA-N
XLogP3.32
TPSA109.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide (CID 146281796) is N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ncc1Nc1cc(NC2CCC2)c(C#N)cn1.
What is the InChIKey of N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?
The InChIKey is CXYSZTMJLAJJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-3-24(33)30-20-13-23(32-10-8-31(4-2)9-11-32)27-16-21(20)29-22-12-19(17(14-25)15-26-22)28-18-6-5-7-18/h3,12-13,15-16,18H,1,4-11H2,2H3,(H2,26,28,29)(H,27,30,33).
What are the key properties of N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?
N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide has a molecular weight of 446.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146281796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).