[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone

C22H35N5O2 — CID 118190160

IUPAC[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
SMILESCOC[C@H]1CCCN1c1ncc(C(=O)N2CCC(N3CCC[C@@H](C)C3)CC2)cn1
InChIInChI=1S/C22H35N5O2/c1-17-5-3-9-26(15-17)19-7-11-25(12-8-19)21(28)18-13-23-22(24-14-18)27-10-4-6-20(27)16-29-2/h13-14,17,19-20H,3-12,15-16H2,1-2H3/t17-,20-/m1/s1
InChIKeyCOUCKRSHAVZZTJ-YLJYHZDGSA-N
MW401.56 g/mol
LogP2.43
Rot. Bonds5

About [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone

[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 118190160) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
PubChem CID118190160
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
SMILESCOC[C@H]1CCCN1c1ncc(C(=O)N2CCC(N3CCC[C@@H](C)C3)CC2)cn1
InChIInChI=1S/C22H35N5O2/c1-17-5-3-9-26(15-17)19-7-11-25(12-8-19)21(28)18-13-23-22(24-14-18)27-10-4-6-20(27)16-29-2/h13-14,17,19-20H,3-12,15-16H2,1-2H3/t17-,20-/m1/s1
InChIKeyCOUCKRSHAVZZTJ-YLJYHZDGSA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone (CID 118190160) is [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone is COC[C@H]1CCCN1c1ncc(C(=O)N2CCC(N3CCC[C@@H](C)C3)CC2)cn1.
What is the InChIKey of [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is COUCKRSHAVZZTJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-17-5-3-9-26(15-17)19-7-11-25(12-8-19)21(28)18-13-23-22(24-14-18)27-10-4-6-20(27)16-29-2/h13-14,17,19-20H,3-12,15-16H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone?
[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 401.56 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 118190160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).