tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C34H38ClFN6O5 — CID 146254423

IUPACtert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(=O)Oc1cnc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c1C
InChIInChI=1S/C34H38ClFN6O5/c1-18(2)27-29(20(4)26(16-37-27)46-21(5)43)42-31-23(15-24(35)28(38-31)22-11-9-10-12-25(22)36)30(39-32(42)44)41-14-13-40(17-19(41)3)33(45)47-34(6,7)8/h9-12,15-16,18-19H,13-14,17H2,1-8H3/t19-/m0/s1
InChIKeyJVARKFRYYFKDMZ-IBGZPJMESA-N
MW665.17 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146254423) has the molecular formula C34H38ClFN6O5 and a molecular weight of 665.17 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146254423
Molecular FormulaC34H38ClFN6O5
Molecular Weight665.17 g/mol
Exact Mass664.26
IUPAC Nametert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC(=O)Oc1cnc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c1C
InChIInChI=1S/C34H38ClFN6O5/c1-18(2)27-29(20(4)26(16-37-27)46-21(5)43)42-31-23(15-24(35)28(38-31)22-11-9-10-12-25(22)36)30(39-32(42)44)41-14-13-40(17-19(41)3)33(45)47-34(6,7)8/h9-12,15-16,18-19H,13-14,17H2,1-8H3/t19-/m0/s1
InChIKeyJVARKFRYYFKDMZ-IBGZPJMESA-N
XLogP6.44
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146254423) is tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC(=O)Oc1cnc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c1C.
What is the InChIKey of tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JVARKFRYYFKDMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C34H38ClFN6O5/c1-18(2)27-29(20(4)26(16-37-27)46-21(5)43)42-31-23(15-24(35)28(38-31)22-11-9-10-12-25(22)36)30(39-32(42)44)41-14-13-40(17-19(41)3)33(45)47-34(6,7)8/h9-12,15-16,18-19H,13-14,17H2,1-8H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 665.17 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146254423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).