(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol

C17H29N5O2 — CID 166292020

IUPAC(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCOCC1CC(Nc2cc(N3C[C@H](O)C[C@@H]3CN(C)C)ncn2)C1
InChIInChI=1S/C17H29N5O2/c1-21(2)8-14-6-15(23)9-22(14)17-7-16(18-11-19-17)20-13-4-12(5-13)10-24-3/h7,11-15,23H,4-6,8-10H2,1-3H3,(H,18,19,20)/t12?,13?,14-,15-/m1/s1
InChIKeyYPJOJARJFQIJNC-NEXFUWMNSA-N
MW335.45 g/mol
LogP0.81
Rot. Bonds7

About (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol

(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 166292020) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID166292020
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCOCC1CC(Nc2cc(N3C[C@H](O)C[C@@H]3CN(C)C)ncn2)C1
InChIInChI=1S/C17H29N5O2/c1-21(2)8-14-6-15(23)9-22(14)17-7-16(18-11-19-17)20-13-4-12(5-13)10-24-3/h7,11-15,23H,4-6,8-10H2,1-3H3,(H,18,19,20)/t12?,13?,14-,15-/m1/s1
InChIKeyYPJOJARJFQIJNC-NEXFUWMNSA-N
XLogP0.81
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 166292020) is (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol is COCC1CC(Nc2cc(N3C[C@H](O)C[C@@H]3CN(C)C)ncn2)C1.
What is the InChIKey of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is YPJOJARJFQIJNC-NEXFUWMNSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-21(2)8-14-6-15(23)9-22(14)17-7-16(18-11-19-17)20-13-4-12(5-13)10-24-3/h7,11-15,23H,4-6,8-10H2,1-3H3,(H,18,19,20)/t12?,13?,14-,15-/m1/s1.
What are the key properties of (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol?
(3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 335.45 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(dimethylamino)methyl]-1-[6-[[3-(methoxymethyl)cyclobutyl]amino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 166292020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).