tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate

C27H33FN8O2 — CID 139367492

IUPACtert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESC[C@H]1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C27H33FN8O2/c1-17-20-16-31-25(24-29-9-5-10-30-24)33-21(20)8-13-36(17)23-15-18(28)14-22(34-23)35-11-6-19(7-12-35)32-26(37)38-27(2,3)4/h5,9-10,14-17,19H,6-8,11-13H2,1-4H3,(H,32,37)/t17-/m0/s1
InChIKeySBQQQBYPDVJRMU-KRWDZBQOSA-N
MW520.61 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 139367492) has the molecular formula C27H33FN8O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID139367492
Molecular FormulaC27H33FN8O2
Molecular Weight520.61 g/mol
Exact Mass520.27
IUPAC Nametert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESC[C@H]1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C27H33FN8O2/c1-17-20-16-31-25(24-29-9-5-10-30-24)33-21(20)8-13-36(17)23-15-18(28)14-22(34-23)35-11-6-19(7-12-35)32-26(37)38-27(2,3)4/h5,9-10,14-17,19H,6-8,11-13H2,1-4H3,(H,32,37)/t17-/m0/s1
InChIKeySBQQQBYPDVJRMU-KRWDZBQOSA-N
XLogP4.08
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 139367492) is tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate is C[C@H]1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is SBQQQBYPDVJRMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33FN8O2/c1-17-20-16-31-25(24-29-9-5-10-30-24)33-21(20)8-13-36(17)23-15-18(28)14-22(34-23)35-11-6-19(7-12-35)32-26(37)38-27(2,3)4/h5,9-10,14-17,19H,6-8,11-13H2,1-4H3,(H,32,37)/t17-/m0/s1.
What are the key properties of tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 520.61 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-fluoro-6-[(5S)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 139367492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).