ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate

C31H36N6O3 — CID 6481374

IUPACethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc3c(-c4ccnc(NC5CCCC5)n4)ccc(NC4CCCC4)n3n2)cc1
InChIInChI=1S/C31H36N6O3/c1-2-39-30(38)20-40-24-13-11-21(12-14-24)27-19-28-25(15-16-29(37(28)36-27)33-22-7-3-4-8-22)26-17-18-32-31(35-26)34-23-9-5-6-10-23/h11-19,22-23,33H,2-10,20H2,1H3,(H,32,34,35)
InChIKeyVPJARMIMQFAOFF-UHFFFAOYSA-N
MW540.67 g/mol
LogP6.11
Rot. Bonds10

About ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate

ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate (PubChem CID 6481374) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate
PubChem CID6481374
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Nameethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc3c(-c4ccnc(NC5CCCC5)n4)ccc(NC4CCCC4)n3n2)cc1
InChIInChI=1S/C31H36N6O3/c1-2-39-30(38)20-40-24-13-11-21(12-14-24)27-19-28-25(15-16-29(37(28)36-27)33-22-7-3-4-8-22)26-17-18-32-31(35-26)34-23-9-5-6-10-23/h11-19,22-23,33H,2-10,20H2,1H3,(H,32,34,35)
InChIKeyVPJARMIMQFAOFF-UHFFFAOYSA-N
XLogP6.11
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate (CID 6481374) is ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2cc3c(-c4ccnc(NC5CCCC5)n4)ccc(NC4CCCC4)n3n2)cc1.
What is the InChIKey of ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate?
The InChIKey is VPJARMIMQFAOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-2-39-30(38)20-40-24-13-11-21(12-14-24)27-19-28-25(15-16-29(37(28)36-27)33-22-7-3-4-8-22)26-17-18-32-31(35-26)34-23-9-5-6-10-23/h11-19,22-23,33H,2-10,20H2,1H3,(H,32,34,35).
What are the key properties of ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate?
ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate has a molecular weight of 540.67 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenoxy]acetate is sourced from PubChem (CID 6481374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).