1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H35N7O3 — CID 134215492

IUPAC1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NCC/C=C\C=C/NOC)nc(-c2cccc(OCC(O)CNC)c2)nc1NC1CC1
InChIInChI=1S/C25H35N7O3/c1-27-16-20(33)17-35-21-9-7-8-18(14-21)23-31-24(28-12-5-3-4-6-13-29-34-2)22(15-26)25(32-23)30-19-10-11-19/h3-4,6-9,13-15,19-20,26-27,29,33H,5,10-12,16-17H2,1-2H3,(H2,28,30,31,32)/b4-3-,13-6-,26-15+
InChIKeyPKKQUBGQDQFPKZ-BDSAZQJRSA-N
MW481.60 g/mol
LogP2.70
Rot. Bonds16

About 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 134215492) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID134215492
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NCC/C=C\C=C/NOC)nc(-c2cccc(OCC(O)CNC)c2)nc1NC1CC1
InChIInChI=1S/C25H35N7O3/c1-27-16-20(33)17-35-21-9-7-8-18(14-21)23-31-24(28-12-5-3-4-6-13-29-34-2)22(15-26)25(32-23)30-19-10-11-19/h3-4,6-9,13-15,19-20,26-27,29,33H,5,10-12,16-17H2,1-2H3,(H2,28,30,31,32)/b4-3-,13-6-,26-15+
InChIKeyPKKQUBGQDQFPKZ-BDSAZQJRSA-N
XLogP2.70
TPSA136.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

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CID 118881281
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CID 118881288
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CID 118881299

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 134215492) is 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is [H]/N=C/c1c(NCC/C=C\C=C/NOC)nc(-c2cccc(OCC(O)CNC)c2)nc1NC1CC1.
What is the InChIKey of 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is PKKQUBGQDQFPKZ-BDSAZQJRSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-27-16-20(33)17-35-21-9-7-8-18(14-21)23-31-24(28-12-5-3-4-6-13-29-34-2)22(15-26)25(32-23)30-19-10-11-19/h3-4,6-9,13-15,19-20,26-27,29,33H,5,10-12,16-17H2,1-2H3,(H2,28,30,31,32)/b4-3-,13-6-,26-15+.
What are the key properties of 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 481.60 g/mol, XLogP of 2.70, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 134215492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).