tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C29H32N6O4 — CID 90332130

IUPACtert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)ncc2C1
InChIInChI=1S/C29H32N6O4/c1-29(2,3)39-28(36)35-11-7-24-22(18-35)17-32-27(33-24)34-26-15-20(6-10-31-26)19-4-5-25(21(14-19)16-30)38-23-8-12-37-13-9-23/h4-6,10,14-15,17,23H,7-9,11-13,18H2,1-3H3,(H,31,32,33,34)
InChIKeyDNLJVRYAPFSMAN-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 90332130) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID90332130
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Nametert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)ncc2C1
InChIInChI=1S/C29H32N6O4/c1-29(2,3)39-28(36)35-11-7-24-22(18-35)17-32-27(33-24)34-26-15-20(6-10-31-26)19-4-5-25(21(14-19)16-30)38-23-8-12-37-13-9-23/h4-6,10,14-15,17,23H,7-9,11-13,18H2,1-3H3,(H,31,32,33,34)
InChIKeyDNLJVRYAPFSMAN-UHFFFAOYSA-N
XLogP5.00
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
5-[2-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295091
6-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 71295333
cis-(1R,2R)-2-cyano-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129256376
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133
tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
CID 161095654
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 129244208
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
tert-butyl [4-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]piperidin-1-yl] carbonate
CID 89429089
5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 70874158
tert-butyl (3R)-3-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 70912815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 90332130) is tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)ncc2C1.
What is the InChIKey of tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is DNLJVRYAPFSMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-29(2,3)39-28(36)35-11-7-24-22(18-35)17-32-27(33-24)34-26-15-20(6-10-31-26)19-4-5-25(21(14-19)16-30)38-23-8-12-37-13-9-23/h4-6,10,14-15,17,23H,7-9,11-13,18H2,1-3H3,(H,31,32,33,34).
What are the key properties of tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90332130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).