1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

C27H30N8O3 — CID 44547975

IUPAC1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1
InChIInChI=1S/C27H30N8O3/c36-27(30-19-9-11-28-12-10-19)29-18-3-1-17(2-4-18)24-31-25(34-13-20-5-6-21(14-34)37-20)33-26(32-24)35-15-22-7-8-23(16-35)38-22/h1-4,9-12,20-23H,5-8,13-16H2,(H2,28,29,30,36)
InChIKeyJFCKMBPGXIYQDH-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44547975) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44547975
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1
InChIInChI=1S/C27H30N8O3/c36-27(30-19-9-11-28-12-10-19)29-18-3-1-17(2-4-18)24-31-25(34-13-20-5-6-21(14-34)37-20)33-26(32-24)35-15-22-7-8-23(16-35)38-22/h1-4,9-12,20-23H,5-8,13-16H2,(H2,28,29,30,36)
InChIKeyJFCKMBPGXIYQDH-UHFFFAOYSA-N
XLogP3.31
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-(4-(3-Oxa-8-azabicyclo(3.2.1)octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46947264
1-[4-[4-(6-Hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 67021717
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
CID 25262174
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 25262783
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)urea
CID 45488057
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-morpholinopyridin-3-yl)urea
CID 45488070
1-(4-(4-((6S)-6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46196486
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-3-yl)urea
CID 46884549
(R)-1-(4-(4-(3-methylmorpholino)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-3-yl)urea
CID 46884582
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46884583
1-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea
CID 46884825
1-(4-(4-(3-Oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-3-yl)urea
CID 52941479

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44547975) is 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1.
What is the InChIKey of 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is JFCKMBPGXIYQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c36-27(30-19-9-11-28-12-10-19)29-18-3-1-17(2-4-18)24-31-25(34-13-20-5-6-21(14-34)37-20)33-26(32-24)35-15-22-7-8-23(16-35)38-22/h1-4,9-12,20-23H,5-8,13-16H2,(H2,28,29,30,36).
What are the key properties of 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 514.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44547975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).