4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one

C27H29N7O2 — CID 118234166

IUPAC4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn([C@H]5CCC[C@H](N6CCOCC6=O)C5)c4)cn3)c2)cn1
InChIInChI=1S/C27H29N7O2/c1-32-16-22(14-30-32)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)25-7-3-6-24(11-25)33-8-9-36-18-26(33)35/h2,4-5,10,12-17,24-25H,3,6-9,11,18H2,1H3/t24-,25-/m0/s1
InChIKeyBFUROBGEZJJXCH-DQEYMECFSA-N
MW483.58 g/mol
LogP3.75
Rot. Bonds5

About 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one

4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one (PubChem CID 118234166) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one.

Molecular Properties

Compound Name4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one
PubChem CID118234166
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn([C@H]5CCC[C@H](N6CCOCC6=O)C5)c4)cn3)c2)cn1
InChIInChI=1S/C27H29N7O2/c1-32-16-22(14-30-32)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)25-7-3-6-24(11-25)33-8-9-36-18-26(33)35/h2,4-5,10,12-17,24-25H,3,6-9,11,18H2,1H3/t24-,25-/m0/s1
InChIKeyBFUROBGEZJJXCH-DQEYMECFSA-N
XLogP3.75
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one?
The IUPAC name of 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one (CID 118234166) is 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one.
What is the SMILES notation for 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one?
The canonical SMILES for 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@H]5CCC[C@H](N6CCOCC6=O)C5)c4)cn3)c2)cn1.
What is the InChIKey of 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one?
The InChIKey is BFUROBGEZJJXCH-DQEYMECFSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-32-16-22(14-30-32)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)25-7-3-6-24(11-25)33-8-9-36-18-26(33)35/h2,4-5,10,12-17,24-25H,3,6-9,11,18H2,1H3/t24-,25-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one?
4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one has a molecular weight of 483.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholin-3-one is sourced from PubChem (CID 118234166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).