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

C24H29N9O2 — CID 44546926

IUPAC1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESNCCCNc1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C24H29N9O2/c25-10-2-12-27-22-30-21(31-23(32-22)33-14-19-8-9-20(15-33)35-19)16-4-6-17(7-5-16)28-24(34)29-18-3-1-11-26-13-18/h1,3-7,11,13,19-20H,2,8-10,12,14-15,25H2,(H2,28,29,34)(H,27,30,31,32)
InChIKeyOMIVRUYXTVNOIE-UHFFFAOYSA-N
MW475.56 g/mol
LogP2.71
Rot. Bonds8

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

1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 44546926) has the molecular formula C24H29N9O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID44546926
Molecular FormulaC24H29N9O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESNCCCNc1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C24H29N9O2/c25-10-2-12-27-22-30-21(31-23(32-22)33-14-19-8-9-20(15-33)35-19)16-4-6-17(7-5-16)28-24(34)29-18-3-1-11-26-13-18/h1,3-7,11,13,19-20H,2,8-10,12,14-15,25H2,(H2,28,29,34)(H,27,30,31,32)
InChIKeyOMIVRUYXTVNOIE-UHFFFAOYSA-N
XLogP2.71
TPSA143.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25260600
1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea
CID 44547981
tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 25262024
1-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44546612
1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67021960
1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
CID 165390423
1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-piperazin-1-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea;bis(2,2,2-trifluoroacetic acid)
CID 130403997
1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
1-[4-[1-tert-butyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87063261
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea
CID 67029088
4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 67021839
1-[4-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424436

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 44546926) is 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is NCCCNc1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CC3CCC(C2)O3)n1.
What is the InChIKey of 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is OMIVRUYXTVNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O2/c25-10-2-12-27-22-30-21(31-23(32-22)33-14-19-8-9-20(15-33)35-19)16-4-6-17(7-5-16)28-24(34)29-18-3-1-11-26-13-18/h1,3-7,11,13,19-20H,2,8-10,12,14-15,25H2,(H2,28,29,34)(H,27,30,31,32).
What are the key properties of 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 475.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-aminopropylamino)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 44546926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).