1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C29H45N5O4 — CID 145047670

IUPAC1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC(CCOC)Nc1nc(-c2cccc(OCC(O)CNC)c2)nc(N(C2CCOCC2)C2CC2)c1C
InChIInChI=1S/C29H45N5O4/c1-5-22(11-14-36-4)31-27-20(2)29(34(23-9-10-23)24-12-15-37-16-13-24)33-28(32-27)21-7-6-8-26(17-21)38-19-25(35)18-30-3/h6-8,17,22-25,30,35H,5,9-16,18-19H2,1-4H3,(H,31,32,33)
InChIKeyBTOPHFDFRWUSHV-UHFFFAOYSA-N
MW527.71 g/mol
LogP3.79
Rot. Bonds15

About 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145047670) has the molecular formula C29H45N5O4 and a molecular weight of 527.71 g/mol. Its IUPAC name is 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID145047670
Molecular FormulaC29H45N5O4
Molecular Weight527.71 g/mol
Exact Mass527.35
IUPAC Name1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCC(CCOC)Nc1nc(-c2cccc(OCC(O)CNC)c2)nc(N(C2CCOCC2)C2CC2)c1C
InChIInChI=1S/C29H45N5O4/c1-5-22(11-14-36-4)31-27-20(2)29(34(23-9-10-23)24-12-15-37-16-13-24)33-28(32-27)21-7-6-8-26(17-21)38-19-25(35)18-30-3/h6-8,17,22-25,30,35H,5,9-16,18-19H2,1-4H3,(H,31,32,33)
InChIKeyBTOPHFDFRWUSHV-UHFFFAOYSA-N
XLogP3.79
TPSA101.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881180
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
1-[3-[4-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937
1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 118881187
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145047409
1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883483
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883628
1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215594

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 145047670) is 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCC(CCOC)Nc1nc(-c2cccc(OCC(O)CNC)c2)nc(N(C2CCOCC2)C2CC2)c1C.
What is the InChIKey of 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is BTOPHFDFRWUSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O4/c1-5-22(11-14-36-4)31-27-20(2)29(34(23-9-10-23)24-12-15-37-16-13-24)33-28(32-27)21-7-6-8-26(17-21)38-19-25(35)18-30-3/h6-8,17,22-25,30,35H,5,9-16,18-19H2,1-4H3,(H,31,32,33).
What are the key properties of 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 527.71 g/mol, XLogP of 3.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[cyclopropyl(oxan-4-yl)amino]-6-(1-methoxypentan-3-ylamino)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145047670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).