tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C24H28FN7O3 — CID 59647727

IUPACtert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2nc(N)nc3ccc(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C24H28FN7O3/c1-24(2,3)35-23(34)27-14-19(33)31-10-12-32(13-11-31)21-20-18(29-22(26)30-21)9-8-17(28-20)15-4-6-16(25)7-5-15/h4-9H,10-14H2,1-3H3,(H,27,34)(H2,26,29,30)
InChIKeyABSICGYZGCHCCQ-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 59647727) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID59647727
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Nametert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2nc(N)nc3ccc(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C24H28FN7O3/c1-24(2,3)35-23(34)27-14-19(33)31-10-12-32(13-11-31)21-20-18(29-22(26)30-21)9-8-17(28-20)15-4-6-16(25)7-5-15/h4-9H,10-14H2,1-3H3,(H,27,34)(H2,26,29,30)
InChIKeyABSICGYZGCHCCQ-UHFFFAOYSA-N
XLogP2.59
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 59647727) is tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2nc(N)nc3ccc(-c4ccc(F)cc4)nc23)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ABSICGYZGCHCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-24(2,3)35-23(34)27-14-19(33)31-10-12-32(13-11-31)21-20-18(29-22(26)30-21)9-8-17(28-20)15-4-6-16(25)7-5-15/h4-9H,10-14H2,1-3H3,(H,27,34)(H2,26,29,30).
What are the key properties of tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 481.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59647727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).