ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate

C25H25N5O3 — CID 71224472

IUPACethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3c(c2)CN(C)CC32CC2)nc1C(=O)c1cccnc1
InChIInChI=1S/C25H25N5O3/c1-3-33-23(32)19-13-27-24(29-21(19)22(31)16-5-4-10-26-12-16)28-18-6-7-20-17(11-18)14-30(2)15-25(20)8-9-25/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H,27,28,29)
InChIKeyUGIFOTDKHBCTSO-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.50
Rot. Bonds6

About ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate

ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate (PubChem CID 71224472) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate
PubChem CID71224472
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Nameethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3c(c2)CN(C)CC32CC2)nc1C(=O)c1cccnc1
InChIInChI=1S/C25H25N5O3/c1-3-33-23(32)19-13-27-24(29-21(19)22(31)16-5-4-10-26-12-16)28-18-6-7-20-17(11-18)14-30(2)15-25(20)8-9-25/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H,27,28,29)
InChIKeyUGIFOTDKHBCTSO-UHFFFAOYSA-N
XLogP3.50
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-(pyridine-4-carbonyl)pyrimidine-5-carboxylate
CID 71223935
ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224013
ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 89388375
ethyl 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyridine-3-carboxylate
CID 82535023
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
6-(2,6-dichlorophenyl)-8-methyl-2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyridazin-5-one
CID 71223923
ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate
CID 167516983
bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride
CID 44595897
ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 166872806
tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 171755697
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate (CID 71224472) is ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc3c(c2)CN(C)CC32CC2)nc1C(=O)c1cccnc1.
What is the InChIKey of ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate?
The InChIKey is UGIFOTDKHBCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-33-23(32)19-13-27-24(29-21(19)22(31)16-5-4-10-26-12-16)28-18-6-7-20-17(11-18)14-30(2)15-25(20)8-9-25/h4-7,10-13H,3,8-9,14-15H2,1-2H3,(H,27,28,29).
What are the key properties of ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate?
ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-4-(pyridine-3-carbonyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 71224472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).