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

C32H37F2N7O3 — CID 155774848

IUPACtert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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(-c3c(N)cccc3F)nc21
InChIInChI=1S/C32H37F2N7O3/c1-17(2)25-27(18(3)11-12-36-25)41-29-20(15-22(34)26(37-29)24-21(33)9-8-10-23(24)35)28(38-30(41)42)40-14-13-39(16-19(40)4)31(43)44-32(5,6)7/h8-12,15,17,19H,13-14,16,35H2,1-7H3/t19-/m0/s1
InChIKeyURHLMEIATZOKKT-IBGZPJMESA-N
MW605.69 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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 155774848) has the molecular formula C32H37F2N7O3 and a molecular weight of 605.69 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID155774848
Molecular FormulaC32H37F2N7O3
Molecular Weight605.69 g/mol
Exact Mass605.29
IUPAC Nametert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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(-c3c(N)cccc3F)nc21
InChIInChI=1S/C32H37F2N7O3/c1-17(2)25-27(18(3)11-12-36-25)41-29-20(15-22(34)26(37-29)24-21(33)9-8-10-23(24)35)28(38-30(41)42)40-14-13-39(16-19(40)4)31(43)44-32(5,6)7/h8-12,15,17,19H,13-14,16,35H2,1-7H3/t19-/m0/s1
InChIKeyURHLMEIATZOKKT-IBGZPJMESA-N
XLogP5.58
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 155774848) is tert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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(-c3c(N)cccc3F)nc21.
What is the InChIKey of tert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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 URHLMEIATZOKKT-IBGZPJMESA-N. The full InChI is InChI=1S/C32H37F2N7O3/c1-17(2)25-27(18(3)11-12-36-25)41-29-20(15-22(34)26(37-29)24-21(33)9-8-10-23(24)35)28(38-30(41)42)40-14-13-39(16-19(40)4)31(43)44-32(5,6)7/h8-12,15,17,19H,13-14,16,35H2,1-7H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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-(2-amino-6-fluorophenyl)-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 605.69 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-(2-amino-6-fluorophenyl)-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 155774848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).