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

C27H41N5O5 — CID 118883915

IUPAC1-[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
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCC(OCCOC)CC3)n2)c1
InChIInChI=1S/C27H41N5O5/c1-19-25(29-21-9-12-35-17-21)30-26(20-5-4-6-24(15-20)37-18-22(33)16-28-2)31-27(19)32-10-7-23(8-11-32)36-14-13-34-3/h4-6,15,21-23,28,33H,7-14,16-18H2,1-3H3,(H,29,30,31)/t21-,22?/m1/s1
InChIKeyAOUKUHPIQSPUNO-ZMFCMNQTSA-N
MW515.66 g/mol
LogP2.24
Rot. Bonds13

About 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

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 (PubChem CID 118883915) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118883915
Molecular FormulaC27H41N5O5
Molecular Weight515.66 g/mol
Exact Mass515.31
IUPAC Name1-[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
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCC(OCCOC)CC3)n2)c1
InChIInChI=1S/C27H41N5O5/c1-19-25(29-21-9-12-35-17-21)30-26(20-5-4-6-24(15-20)37-18-22(33)16-28-2)31-27(19)32-10-7-23(8-11-32)36-14-13-34-3/h4-6,15,21-23,28,33H,7-14,16-18H2,1-3H3,(H,29,30,31)/t21-,22?/m1/s1
InChIKeyAOUKUHPIQSPUNO-ZMFCMNQTSA-N
XLogP2.24
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCC(OCCOC)CC3)n2)c1.
What is the InChIKey of 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?
The InChIKey is AOUKUHPIQSPUNO-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-19-25(29-21-9-12-35-17-21)30-26(20-5-4-6-24(15-20)37-18-22(33)16-28-2)31-27(19)32-10-7-23(8-11-32)36-14-13-34-3/h4-6,15,21-23,28,33H,7-14,16-18H2,1-3H3,(H,29,30,31)/t21-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.66 g/mol, XLogP of 2.24, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118883915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).