N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

C26H22N8O2 — CID 89496372

IUPACN-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESN#Cc1cnc2cc(Oc3ccncc3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ncccn1
InChIInChI=1S/C26H22N8O2/c27-15-18-16-32-21-14-23(36-19-4-10-29-11-5-19)22(33-24(35)12-17-2-8-28-9-3-17)13-20(21)25(18)34-26-30-6-1-7-31-26/h1,4-7,10-14,16,28H,2-3,8-9H2,(H,33,35)(H,30,31,32,34)
InChIKeyQKQOTFQHHNNVRP-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.08
Rot. Bonds6

About N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 89496372) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

Compound NameN-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
PubChem CID89496372
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC NameN-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESN#Cc1cnc2cc(Oc3ccncc3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ncccn1
InChIInChI=1S/C26H22N8O2/c27-15-18-16-32-21-14-23(36-19-4-10-29-11-5-19)22(33-24(35)12-17-2-8-28-9-3-17)13-20(21)25(18)34-26-30-6-1-7-31-26/h1,4-7,10-14,16,28H,2-3,8-9H2,(H,33,35)(H,30,31,32,34)
InChIKeyQKQOTFQHHNNVRP-UHFFFAOYSA-N
XLogP4.08
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.08
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 N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The IUPAC name of N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 89496372) is N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.
What is the SMILES notation for N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The canonical SMILES for N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is N#Cc1cnc2cc(Oc3ccncc3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ncccn1.
What is the InChIKey of N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The InChIKey is QKQOTFQHHNNVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2/c27-15-18-16-32-21-14-23(36-19-4-10-29-11-5-19)22(33-24(35)12-17-2-8-28-9-3-17)13-20(21)25(18)34-26-30-6-1-7-31-26/h1,4-7,10-14,16,28H,2-3,8-9H2,(H,33,35)(H,30,31,32,34).
What are the key properties of N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 478.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 89496372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).