[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

C31H45N5O4 — CID 170109608

IUPAC[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
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C)nc(NCC3CCC[C@@H](c4cccc(C)c4)O3)c2C)CC1
InChIInChI=1S/C31H45N5O4/c1-20-7-5-8-23(17-20)27-10-6-9-25(40-27)18-32-30-21(2)29(33-22(3)34-30)31(37)36-14-11-24(12-15-36)35-26-13-16-39-19-28(26)38-4/h5,7-8,17,24-28,35H,6,9-16,18-19H2,1-4H3,(H,32,33,34)/t25?,26-,27-,28+/m0/s1
InChIKeyAVWMZZRUXOQWNF-KZSDCHHKSA-N
MW551.73 g/mol
LogP4.12
Rot. Bonds8

About [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

[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 (PubChem CID 170109608) has the molecular formula C31H45N5O4 and a molecular weight of 551.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170109608
Molecular FormulaC31H45N5O4
Molecular Weight551.73 g/mol
Exact Mass551.35
IUPAC Name[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
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C)nc(NCC3CCC[C@@H](c4cccc(C)c4)O3)c2C)CC1
InChIInChI=1S/C31H45N5O4/c1-20-7-5-8-23(17-20)27-10-6-9-25(40-27)18-32-30-21(2)29(33-22(3)34-30)31(37)36-14-11-24(12-15-36)35-26-13-16-39-19-28(26)38-4/h5,7-8,17,24-28,35H,6,9-16,18-19H2,1-4H3,(H,32,33,34)/t25?,26-,27-,28+/m0/s1
InChIKeyAVWMZZRUXOQWNF-KZSDCHHKSA-N
XLogP4.12
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C)nc(NCC3CCC[C@@H](c4cccc(C)c4)O3)c2C)CC1.
What is the InChIKey of [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?
The InChIKey is AVWMZZRUXOQWNF-KZSDCHHKSA-N. The full InChI is InChI=1S/C31H45N5O4/c1-20-7-5-8-23(17-20)27-10-6-9-25(40-27)18-32-30-21(2)29(33-22(3)34-30)31(37)36-14-11-24(12-15-36)35-26-13-16-39-19-28(26)38-4/h5,7-8,17,24-28,35H,6,9-16,18-19H2,1-4H3,(H,32,33,34)/t25?,26-,27-,28+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 551.73 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170109608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).