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

C25H25N7O3 — CID 56592135

IUPACN-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESN#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ncccn1
InChIInChI=1S/C25H25N7O3/c26-13-17-14-30-20-12-22(35-18-4-9-34-15-18)21(31-23(33)10-16-2-7-27-8-3-16)11-19(20)24(17)32-25-28-5-1-6-29-25/h1,5-6,10-12,14,18,27H,2-4,7-9,15H2,(H,31,33)(H,28,29,30,32)
InChIKeyBKDZPNLMBHPKCS-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.06
Rot. Bonds6

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

N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 56592135) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

Compound NameN-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
PubChem CID56592135
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC NameN-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESN#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ncccn1
InChIInChI=1S/C25H25N7O3/c26-13-17-14-30-20-12-22(35-18-4-9-34-15-18)21(31-23(33)10-16-2-7-27-8-3-16)11-19(20)24(17)32-25-28-5-1-6-29-25/h1,5-6,10-12,14,18,27H,2-4,7-9,15H2,(H,31,33)(H,28,29,30,32)
InChIKeyBKDZPNLMBHPKCS-UHFFFAOYSA-N
XLogP3.06
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.06
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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Related Compounds

N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 174673873
N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56591782
N-[3-cyano-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 89496372
6-amino-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496247
N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56591962
N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56592389
N-[5-[[3-cyano-7-(oxolan-3-yloxy)-8-[(2-piperidin-4-ylideneacetyl)amino]quinolin-4-yl]amino]pyrimidin-2-yl]cyclohexanecarboxamide
CID 146255797
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide
CID 130312748
N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 89496222
N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 89496111
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
CID 146255801

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The IUPAC name of N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 56592135) is N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.
What is the SMILES notation for N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The canonical SMILES for N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ncccn1.
What is the InChIKey of N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The InChIKey is BKDZPNLMBHPKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c26-13-17-14-30-20-12-22(35-18-4-9-34-15-18)21(31-23(33)10-16-2-7-27-8-3-16)11-19(20)24(17)32-25-28-5-1-6-29-25/h1,5-6,10-12,14,18,27H,2-4,7-9,15H2,(H,31,33)(H,28,29,30,32).
What are the key properties of N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
N-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 471.52 g/mol, XLogP of 3.06, 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-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 56592135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).