1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C60H69N15O6 — CID 91482929

IUPAC1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCC(C)Nc1cc(N2C3CCC2COC3)nc(-c2ccc(N(C(=O)Nc3ccncc3)N(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c3ccc(-c4nc(N5C6CCC5COC6)cc(N5C6CCC5COC6)n4)cc3)cc2)n1
InChIInChI=1S/C60H69N15O6/c1-38(2)62-52-30-53(71-46-16-17-47(71)33-79-32-46)66-56(65-52)39-6-12-44(13-7-39)75(60(78)64-43-22-24-61-25-23-43)74(59(77)63-42-10-4-41(5-11-42)58(76)70-28-26-69(3)27-29-70)45-14-8-40(9-15-45)57-67-54(72-48-18-19-49(72)35-80-34-48)31-55(68-57)73-50-20-21-51(73)37-81-36-50/h4-15,22-25,30-31,38,46-51H,16-21,26-29,32-37H2,1-3H3,(H,63,77)(H,61,64,78)(H,62,65,66)
InChIKeyWTVIHHNBVNNKBM-UHFFFAOYSA-N
MW1096.31 g/mol
LogP8.00
Rot. Bonds12

About 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 91482929) has the molecular formula C60H69N15O6 and a molecular weight of 1096.31 g/mol. Its IUPAC name is 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID91482929
Molecular FormulaC60H69N15O6
Molecular Weight1096.31 g/mol
Exact Mass1095.56
IUPAC Name1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCC(C)Nc1cc(N2C3CCC2COC3)nc(-c2ccc(N(C(=O)Nc3ccncc3)N(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c3ccc(-c4nc(N5C6CCC5COC6)cc(N5C6CCC5COC6)n4)cc3)cc2)n1
InChIInChI=1S/C60H69N15O6/c1-38(2)62-52-30-53(71-46-16-17-47(71)33-79-32-46)66-56(65-52)39-6-12-44(13-7-39)75(60(78)64-43-22-24-61-25-23-43)74(59(77)63-42-10-4-41(5-11-42)58(76)70-28-26-69(3)27-29-70)45-14-8-40(9-15-45)57-67-54(72-48-18-19-49(72)35-80-34-48)31-55(68-57)73-50-20-21-51(73)37-81-36-50/h4-15,22-25,30-31,38,46-51H,16-21,26-29,32-37H2,1-3H3,(H,63,77)(H,61,64,78)(H,62,65,66)
InChIKeyWTVIHHNBVNNKBM-UHFFFAOYSA-N
XLogP8.00
TPSA202.12 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.31
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 91482929) is 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is CC(C)Nc1cc(N2C3CCC2COC3)nc(-c2ccc(N(C(=O)Nc3ccncc3)N(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c3ccc(-c4nc(N5C6CCC5COC6)cc(N5C6CCC5COC6)n4)cc3)cc2)n1.
What is the InChIKey of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is WTVIHHNBVNNKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69N15O6/c1-38(2)62-52-30-53(71-46-16-17-47(71)33-79-32-46)66-56(65-52)39-6-12-44(13-7-39)75(60(78)64-43-22-24-61-25-23-43)74(59(77)63-42-10-4-41(5-11-42)58(76)70-28-26-69(3)27-29-70)45-14-8-40(9-15-45)57-67-54(72-48-18-19-49(72)35-80-34-48)31-55(68-57)73-50-20-21-51(73)37-81-36-50/h4-15,22-25,30-31,38,46-51H,16-21,26-29,32-37H2,1-3H3,(H,63,77)(H,61,64,78)(H,62,65,66).
What are the key properties of 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 1096.31 g/mol, XLogP of 8.00, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-yl]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl]anilino]-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(propan-2-ylamino)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 91482929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).