tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

C27H36ClFN6O3 — CID 155345105

IUPACtert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1N1c2nc(Cl)c(F)cc2C(N2CCN(C(=O)OC(C)(C)C)CC2CO)=NC1C
InChIInChI=1S/C27H36ClFN6O3/c1-15(2)21-22(16(3)8-9-30-21)35-17(4)31-24(19-12-20(29)23(28)32-25(19)35)34-11-10-33(13-18(34)14-36)26(37)38-27(5,6)7/h8-9,12,15,17-18,36H,10-11,13-14H2,1-7H3
InChIKeyGWAJBGJXLQPFJH-UHFFFAOYSA-N
MW547.08 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 155345105) has the molecular formula C27H36ClFN6O3 and a molecular weight of 547.08 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID155345105
Molecular FormulaC27H36ClFN6O3
Molecular Weight547.08 g/mol
Exact Mass546.25
IUPAC Nametert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1N1c2nc(Cl)c(F)cc2C(N2CCN(C(=O)OC(C)(C)C)CC2CO)=NC1C
InChIInChI=1S/C27H36ClFN6O3/c1-15(2)21-22(16(3)8-9-30-21)35-17(4)31-24(19-12-20(29)23(28)32-25(19)35)34-11-10-33(13-18(34)14-36)26(37)38-27(5,6)7/h8-9,12,15,17-18,36H,10-11,13-14H2,1-7H3
InChIKeyGWAJBGJXLQPFJH-UHFFFAOYSA-N
XLogP4.86
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 155345105) is tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is Cc1ccnc(C(C)C)c1N1c2nc(Cl)c(F)cc2C(N2CCN(C(=O)OC(C)(C)C)CC2CO)=NC1C.
What is the InChIKey of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is GWAJBGJXLQPFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClFN6O3/c1-15(2)21-22(16(3)8-9-30-21)35-17(4)31-24(19-12-20(29)23(28)32-25(19)35)34-11-10-33(13-18(34)14-36)26(37)38-27(5,6)7/h8-9,12,15,17-18,36H,10-11,13-14H2,1-7H3.
What are the key properties of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 547.08 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155345105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).