[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol

C20H35N5O2 — CID 72890790

IUPAC[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
SMILESCCCNc1ncc(CN2C[C@H](CO)[C@H](CN3C[C@@H](C)O[C@@H](C)C3)C2)cn1
InChIInChI=1S/C20H35N5O2/c1-4-5-21-20-22-6-17(7-23-20)10-25-12-18(19(13-25)14-26)11-24-8-15(2)27-16(3)9-24/h6-7,15-16,18-19,26H,4-5,8-14H2,1-3H3,(H,21,22,23)/t15-,16+,18-,19-/m1/s1
InChIKeyMBOKCRNNMPBILE-UKBAYJJMSA-N
MW377.53 g/mol
LogP1.45
Rot. Bonds8

About [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 72890790) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
PubChem CID72890790
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
SMILESCCCNc1ncc(CN2C[C@H](CO)[C@H](CN3C[C@@H](C)O[C@@H](C)C3)C2)cn1
InChIInChI=1S/C20H35N5O2/c1-4-5-21-20-22-6-17(7-23-20)10-25-12-18(19(13-25)14-26)11-24-8-15(2)27-16(3)9-24/h6-7,15-16,18-19,26H,4-5,8-14H2,1-3H3,(H,21,22,23)/t15-,16+,18-,19-/m1/s1
InChIKeyMBOKCRNNMPBILE-UKBAYJJMSA-N
XLogP1.45
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol (CID 72890790) is [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol is CCCNc1ncc(CN2C[C@H](CO)[C@H](CN3C[C@@H](C)O[C@@H](C)C3)C2)cn1.
What is the InChIKey of [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is MBOKCRNNMPBILE-UKBAYJJMSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-4-5-21-20-22-6-17(7-23-20)10-25-12-18(19(13-25)14-26)11-24-8-15(2)27-16(3)9-24/h6-7,15-16,18-19,26H,4-5,8-14H2,1-3H3,(H,21,22,23)/t15-,16+,18-,19-/m1/s1.
What are the key properties of [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 377.53 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[[2-(propylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72890790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).