tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane

C29H42N6O4 — CID 143935901

IUPACtert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NC4CCC4)cc3)nc2N2CCOCC2)C1
InChIInChI=1S/C27H36N6O4.C2H6/c1-27(2,3)37-26(35)33-12-11-21-22(17-33)30-23(31-24(21)32-13-15-36-16-14-32)18-7-9-20(10-8-18)29-25(34)28-19-5-4-6-19;1-2/h7-10,19H,4-6,11-17H2,1-3H3,(H2,28,29,34);1-2H3
InChIKeyHSFRJPYMRFYZJG-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane

tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane (PubChem CID 143935901) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
PubChem CID143935901
Molecular FormulaC29H42N6O4
Molecular Weight538.69 g/mol
Exact Mass538.33
IUPAC Nametert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NC4CCC4)cc3)nc2N2CCOCC2)C1
InChIInChI=1S/C27H36N6O4.C2H6/c1-27(2,3)37-26(35)33-12-11-21-22(17-33)30-23(31-24(21)32-13-15-36-16-14-32)18-7-9-20(10-8-18)29-25(34)28-19-5-4-6-19;1-2/h7-10,19H,4-6,11-17H2,1-3H3,(H2,28,29,34);1-2H3
InChIKeyHSFRJPYMRFYZJG-UHFFFAOYSA-N
XLogP4.97
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane with MolForge

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Related Compounds

1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239364
1-cyclopropyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239107
1-cyclobutyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276045
tert-butyl 2-(4-amino-3-fluorophenyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239169
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239053
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912799
tert-butyl 2-hydrazinyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 155343000
1-(2-fluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 143936133
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane (CID 143935901) is tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NC4CCC4)cc3)nc2N2CCOCC2)C1.
What is the InChIKey of tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
The InChIKey is HSFRJPYMRFYZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4.C2H6/c1-27(2,3)37-26(35)33-12-11-21-22(17-33)30-23(31-24(21)32-13-15-36-16-14-32)18-7-9-20(10-8-18)29-25(34)28-19-5-4-6-19;1-2/h7-10,19H,4-6,11-17H2,1-3H3,(H2,28,29,34);1-2H3.
What are the key properties of tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane?
tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane has a molecular weight of 538.69 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane is sourced from PubChem (CID 143935901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).