tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27ClN6O3 — CID 171627474

IUPACtert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)CC1
InChIInChI=1S/C23H27ClN6O3/c1-23(2,3)33-22(32)29-9-6-15(7-10-29)20-18(24)14-26-21(28-20)27-16-11-17(13-25-12-16)30-8-4-5-19(30)31/h6,11-14H,4-5,7-10H2,1-3H3,(H,26,27,28)
InChIKeyVCYDAWVZDNUKFM-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 171627474) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID171627474
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Nametert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)CC1
InChIInChI=1S/C23H27ClN6O3/c1-23(2,3)33-22(32)29-9-6-15(7-10-29)20-18(24)14-26-21(28-20)27-16-11-17(13-25-12-16)30-8-4-5-19(30)31/h6,11-14H,4-5,7-10H2,1-3H3,(H,26,27,28)
InChIKeyVCYDAWVZDNUKFM-UHFFFAOYSA-N
XLogP4.42
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
1-[5-[[5-chloro-4-(2,4-difluorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;ethane
CID 171626942
1-[5-[[5-chloro-4-(3-chlorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627031
1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627154
1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626958
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626914
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium
CID 171626913
1-[5-[[5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626848
1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627124
acetaldehyde;tert-butyl 2-[5-[[5-chloro-4-[1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 171626949
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 171627474) is tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VCYDAWVZDNUKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-23(2,3)33-22(32)29-9-6-15(7-10-29)20-18(24)14-26-21(28-20)27-16-11-17(13-25-12-16)30-8-4-5-19(30)31/h6,11-14H,4-5,7-10H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 171627474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).