tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate

C27H28ClN7O3 — CID 166538623

IUPACtert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncnc(Nc4cnc(Oc5ccccc5)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C27H28ClN7O3/c1-27(2,3)38-26(36)35-13-11-34(12-14-35)22-10-9-21-23(33-22)24(31-17-30-21)32-18-15-20(28)25(29-16-18)37-19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyGNKOIFGBMCYTHU-UHFFFAOYSA-N
MW534.02 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 166538623) has the molecular formula C27H28ClN7O3 and a molecular weight of 534.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID166538623
Molecular FormulaC27H28ClN7O3
Molecular Weight534.02 g/mol
Exact Mass533.19
IUPAC Nametert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncnc(Nc4cnc(Oc5ccccc5)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C27H28ClN7O3/c1-27(2,3)38-26(36)35-13-11-34(12-14-35)22-10-9-21-23(33-22)24(31-17-30-21)32-18-15-20(28)25(29-16-18)37-19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyGNKOIFGBMCYTHU-UHFFFAOYSA-N
XLogP5.67
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539836
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
N-(4-phenoxyphenyl)-6-piperazin-1-ylpyrido[3,2-d]pyrimidin-4-amine
CID 166538822
tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538234
N-(5-chloro-6-phenoxy-3-pyridinyl)-6-[(3R)-piperidin-3-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166538757
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133252
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)piperazine-1-carboxylate;ethane
CID 145279147
tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 166538623) is tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3ncnc(Nc4cnc(Oc5ccccc5)c(Cl)c4)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is GNKOIFGBMCYTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O3/c1-27(2,3)38-26(36)35-13-11-34(12-14-35)22-10-9-21-23(33-22)24(31-17-30-21)32-18-15-20(28)25(29-16-18)37-19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 534.02 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166538623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).