tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C26H32ClFN6O3 — CID 135379105

IUPACtert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C26H32ClFN6O3/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7/h8-9,12,14,16H,10-11,13H2,1-7H3/t16-/m0/s1
InChIKeyZSGOTPIRISESHH-INIZCTEOSA-N
MW531.03 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 135379105) has the molecular formula C26H32ClFN6O3 and a molecular weight of 531.03 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID135379105
Molecular FormulaC26H32ClFN6O3
Molecular Weight531.03 g/mol
Exact Mass530.22
IUPAC Nametert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C26H32ClFN6O3/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7/h8-9,12,14,16H,10-11,13H2,1-7H3/t16-/m0/s1
InChIKeyZSGOTPIRISESHH-INIZCTEOSA-N
XLogP4.85
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 135379105) is tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.
What is the InChIKey of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ZSGOTPIRISESHH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H32ClFN6O3/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(28)21(27)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7/h8-9,12,14,16H,10-11,13H2,1-7H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 531.03 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).