ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate

C24H26N6O3 — CID 155539997

IUPACethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C#N)c4)cc23)C1
InChIInChI=1S/C24H26N6O3/c1-3-33-22(31)14-30-8-4-5-19(13-30)29-23-20-10-16(6-7-21(20)27-15-28-23)18-9-17(11-25)24(32-2)26-12-18/h6-7,9-10,12,15,19H,3-5,8,13-14H2,1-2H3,(H,27,28,29)/t19-/m0/s1
InChIKeyIYRHMOCLDCRADN-IBGZPJMESA-N
MW446.51 g/mol
LogP3.01
Rot. Bonds7

About ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate

ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate (PubChem CID 155539997) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate
PubChem CID155539997
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Nameethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C#N)c4)cc23)C1
InChIInChI=1S/C24H26N6O3/c1-3-33-22(31)14-30-8-4-5-19(13-30)29-23-20-10-16(6-7-21(20)27-15-28-23)18-9-17(11-25)24(32-2)26-12-18/h6-7,9-10,12,15,19H,3-5,8,13-14H2,1-2H3,(H,27,28,29)/t19-/m0/s1
InChIKeyIYRHMOCLDCRADN-IBGZPJMESA-N
XLogP3.01
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate (CID 155539997) is ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC[C@H](Nc2ncnc3ccc(-c4cnc(OC)c(C#N)c4)cc23)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate?
The InChIKey is IYRHMOCLDCRADN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N6O3/c1-3-33-22(31)14-30-8-4-5-19(13-30)29-23-20-10-16(6-7-21(20)27-15-28-23)18-9-17(11-25)24(32-2)26-12-18/h6-7,9-10,12,15,19H,3-5,8,13-14H2,1-2H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate?
ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate has a molecular weight of 446.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 155539997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).