tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C30H38Cl2F2N6O4 — CID 160877275

IUPACtert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCC(F)(F)COc1ccnc(C(C)C)c1-n1c(=O)nc(N2CC(C)N(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Cl)nc21
InChIInChI=1S/C30H38Cl2F2N6O4/c1-9-30(33,34)15-43-21-10-11-35-22(16(2)3)23(21)40-26-19(12-20(31)24(32)36-26)25(37-27(40)41)38-13-18(5)39(14-17(38)4)28(42)44-29(6,7)8/h10-12,16-18H,9,13-15H2,1-8H3
InChIKeySMOHDUPVBCUARN-UHFFFAOYSA-N
MW655.57 g/mol
LogP6.86
Rot. Bonds7

About tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 160877275) has the molecular formula C30H38Cl2F2N6O4 and a molecular weight of 655.57 g/mol. Its IUPAC name is tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID160877275
Molecular FormulaC30H38Cl2F2N6O4
Molecular Weight655.57 g/mol
Exact Mass654.23
IUPAC Nametert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCC(F)(F)COc1ccnc(C(C)C)c1-n1c(=O)nc(N2CC(C)N(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Cl)nc21
InChIInChI=1S/C30H38Cl2F2N6O4/c1-9-30(33,34)15-43-21-10-11-35-22(16(2)3)23(21)40-26-19(12-20(31)24(32)36-26)25(37-27(40)41)38-13-18(5)39(14-17(38)4)28(42)44-29(6,7)8/h10-12,16-18H,9,13-15H2,1-8H3
InChIKeySMOHDUPVBCUARN-UHFFFAOYSA-N
XLogP6.86
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Calderasib
CID 156295589
20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10,10,17-trifluoro-3-propan-2-yl-8,12-dioxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 156295446
19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 164615795
20-chloro-10,10,17-trifluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164613004
US20240043448, Example 83
CID 156295433
US20240043448, Example 70
CID 156295457
US20240043448, Example 87
CID 156295613
US20240190862, Example 9
CID 156296157
US20240190862, Example 6
CID 156296244
US20240190862, Example 12
CID 156296305
US20240190862, Example 8
CID 156296402
(5S,17aR)-20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-14,17-difluoro-11,12-dihydro-6-(1-methylethyl)-1,18-etheno-4H-pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one
CID 158634565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 160877275) is tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CCC(F)(F)COc1ccnc(C(C)C)c1-n1c(=O)nc(N2CC(C)N(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Cl)nc21.
What is the InChIKey of tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is SMOHDUPVBCUARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2F2N6O4/c1-9-30(33,34)15-43-21-10-11-35-22(16(2)3)23(21)40-26-19(12-20(31)24(32)36-26)25(37-27(40)41)38-13-18(5)39(14-17(38)4)28(42)44-29(6,7)8/h10-12,16-18H,9,13-15H2,1-8H3.
What are the key properties of tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 655.57 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6,7-dichloro-1-[4-(2,2-difluorobutoxy)-2-propan-2-yl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 160877275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).