tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C24H33N5O3 — CID 155572119

IUPACtert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4C[C@@H]5CC[C@H]4C5)c3n2)CC1
InChIInChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)28-10-8-18(9-11-28)26-22-25-14-17-6-7-20(30)29(21(17)27-22)19-13-15-4-5-16(19)12-15/h6-7,14-16,18-19H,4-5,8-13H2,1-3H3,(H,25,26,27)/t15-,16+,19+/m1/s1
InChIKeyKSUXAHVLECVULB-GJYPPUQNSA-N
MW439.56 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 155572119) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID155572119
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Nametert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4C[C@@H]5CC[C@H]4C5)c3n2)CC1
InChIInChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)28-10-8-18(9-11-28)26-22-25-14-17-6-7-20(30)29(21(17)27-22)19-13-15-4-5-16(19)12-15/h6-7,14-16,18-19H,4-5,8-13H2,1-3H3,(H,25,26,27)/t15-,16+,19+/m1/s1
InChIKeyKSUXAHVLECVULB-GJYPPUQNSA-N
XLogP3.96
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
8-[(1S,2S,3S)-3-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253161
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 167346530
8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458765
8-cyclohexyl-2-(cyclohexylamino)pyrido[2,3-d]pyrimidin-7-one
CID 18375181
8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904007
4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidine-1-sulfonyl chloride
CID 164557559
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]carbamate
CID 170537962
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 155572119) is tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4C[C@@H]5CC[C@H]4C5)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is KSUXAHVLECVULB-GJYPPUQNSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-24(2,3)32-23(31)28-10-8-18(9-11-28)26-22-25-14-17-6-7-20(30)29(21(17)27-22)19-13-15-4-5-16(19)12-15/h6-7,14-16,18-19H,4-5,8-13H2,1-3H3,(H,25,26,27)/t15-,16+,19+/m1/s1.
What are the key properties of tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155572119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).