(2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one

C26H39N5O2 — CID 163915959

IUPAC(2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESC=C1C=C(c2ccn[nH]2)N=CN1CC1(O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC1(C)C
InChIInChI=1S/C26H39N5O2/c1-19(14-21-8-6-5-7-9-21)24(32)30-13-11-26(33,25(3,4)16-30)17-31-18-27-23(15-20(31)2)22-10-12-28-29-22/h10,12,15,18-19,21,33H,2,5-9,11,13-14,16-17H2,1,3-4H3,(H,28,29)/t19-,26?/m1/s1
InChIKeyQWGKQHCUJZKZDX-ICCFGIFFSA-N
MW453.63 g/mol
LogP4.20
Rot. Bonds6

About (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one

(2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 163915959) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID163915959
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name(2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESC=C1C=C(c2ccn[nH]2)N=CN1CC1(O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC1(C)C
InChIInChI=1S/C26H39N5O2/c1-19(14-21-8-6-5-7-9-21)24(32)30-13-11-26(33,25(3,4)16-30)17-31-18-27-23(15-20(31)2)22-10-12-28-29-22/h10,12,15,18-19,21,33H,2,5-9,11,13-14,16-17H2,1,3-4H3,(H,28,29)/t19-,26?/m1/s1
InChIKeyQWGKQHCUJZKZDX-ICCFGIFFSA-N
XLogP4.20
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 163915959) is (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one is C=C1C=C(c2ccn[nH]2)N=CN1CC1(O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC1(C)C.
What is the InChIKey of (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is QWGKQHCUJZKZDX-ICCFGIFFSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-19(14-21-8-6-5-7-9-21)24(32)30-13-11-26(33,25(3,4)16-30)17-31-18-27-23(15-20(31)2)22-10-12-28-29-22/h10,12,15,18-19,21,33H,2,5-9,11,13-14,16-17H2,1,3-4H3,(H,28,29)/t19-,26?/m1/s1.
What are the key properties of (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
(2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 453.63 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 163915959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).