2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C36H51N5O11 — CID 135239237

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C30H43N5O4.C6H8O7/c1-20-7-9-22(10-8-20)26-6-4-5-24(39-26)17-31-29-21(2)28(32-19-33-29)30(36)35-14-11-23(12-15-35)34-25-13-16-38-18-27(25)37-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10,19,23-27,34H,4-6,11-18H2,1-3H3,(H,31,32,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t24-,25-,26+,27+;/m1./s1
InChIKeyJUMAZEHLQSSJHB-WWFATPAASA-N
MW729.83 g/mol
LogP2.57
Rot. Bonds13

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 135239237) has the molecular formula C36H51N5O11 and a molecular weight of 729.83 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID135239237
Molecular FormulaC36H51N5O11
Molecular Weight729.83 g/mol
Exact Mass729.36
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C30H43N5O4.C6H8O7/c1-20-7-9-22(10-8-20)26-6-4-5-24(39-26)17-31-29-21(2)28(32-19-33-29)30(36)35-14-11-23(12-15-35)34-25-13-16-38-18-27(25)37-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10,19,23-27,34H,4-6,11-18H2,1-3H3,(H,31,32,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t24-,25-,26+,27+;/m1./s1
InChIKeyJUMAZEHLQSSJHB-WWFATPAASA-N
XLogP2.57
TPSA229.97 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.83
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 123990319
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53247534
methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
CID 145225852
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 118049136
[6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 58035090
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone
CID 58035103
[2,5-dimethyl-6-[[(6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 170109608
[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 90260581
[4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 122678069
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone
CID 58035193
1-[5-methyl-6-[[(6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-one
CID 90352695
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 90260567

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 135239237) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C)cc4)O3)c2C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is JUMAZEHLQSSJHB-WWFATPAASA-N. The full InChI is InChI=1S/C30H43N5O4.C6H8O7/c1-20-7-9-22(10-8-20)26-6-4-5-24(39-26)17-31-29-21(2)28(32-19-33-29)30(36)35-14-11-23(12-15-35)34-25-13-16-38-18-27(25)37-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-10,19,23-27,34H,4-6,11-18H2,1-3H3,(H,31,32,33);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t24-,25-,26+,27+;/m1./s1.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 729.83 g/mol, XLogP of 2.57, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 135239237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).