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

C29H38ClFN6O4 — CID 161263444

IUPACtert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCCCOc1ccnc(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/C29H38ClFN6O4/c1-8-9-14-40-21-10-11-32-22(17(2)3)23(21)37-26-19(15-20(31)24(30)33-26)25(34-27(37)38)36-13-12-35(16-18(36)4)28(39)41-29(5,6)7/h10-11,15,17-18H,8-9,12-14,16H2,1-7H3/t18-/m0/s1
InChIKeyGUADSKPHZJOUEW-SFHVURJKSA-N
MW589.11 g/mol
LogP5.72
Rot. Bonds7

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

tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 161263444) has the molecular formula C29H38ClFN6O4 and a molecular weight of 589.11 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID161263444
Molecular FormulaC29H38ClFN6O4
Molecular Weight589.11 g/mol
Exact Mass588.26
IUPAC Nametert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCCCOc1ccnc(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/C29H38ClFN6O4/c1-8-9-14-40-21-10-11-32-22(17(2)3)23(21)37-26-19(15-20(31)24(30)33-26)25(34-27(37)38)36-13-12-35(16-18(36)4)28(39)41-29(5,6)7/h10-11,15,17-18H,8-9,12-14,16H2,1-7H3/t18-/m0/s1
InChIKeyGUADSKPHZJOUEW-SFHVURJKSA-N
XLogP5.72
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 161263444) is tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CCCCOc1ccnc(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-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GUADSKPHZJOUEW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H38ClFN6O4/c1-8-9-14-40-21-10-11-32-22(17(2)3)23(21)37-26-19(15-20(31)24(30)33-26)25(34-27(37)38)36-13-12-35(16-18(36)4)28(39)41-29(5,6)7/h10-11,15,17-18H,8-9,12-14,16H2,1-7H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 589.11 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[1-(4-butoxy-2-propan-2-yl-3-pyridinyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 161263444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).