[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

C20H35N5O — CID 72888560

IUPAC[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3cc(C(C)C)nc(C)n3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H35N5O/c1-5-23-6-8-24(9-7-23)11-17-12-25(13-18(17)14-26)20-10-19(15(2)3)21-16(4)22-20/h10,15,17-18,26H,5-9,11-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyPFCYPJSEVPJVEW-QZTJIDSGSA-N
MW361.53 g/mol
LogP1.59
Rot. Bonds6

About [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 72888560) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
PubChem CID72888560
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3cc(C(C)C)nc(C)n3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H35N5O/c1-5-23-6-8-24(9-7-23)11-17-12-25(13-18(17)14-26)20-10-19(15(2)3)21-16(4)22-20/h10,15,17-18,26H,5-9,11-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyPFCYPJSEVPJVEW-QZTJIDSGSA-N
XLogP1.59
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
CID 72910642
[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 70774697
[1-(6-chloro-2-methylpyrimidin-4-yl)-4-methylpyrrolidin-3-yl]methanol
CID 121202573
[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 72925475
[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70714788
[(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70779426
6-(4-ethylpiperazin-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360588
2-(4-chlorophenyl)-4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)morpholine
CID 56877952
1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 72864372
1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 110277695
[1-(2-aminopyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 156607349
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (CID 72888560) is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(c3cc(C(C)C)nc(C)n3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is PFCYPJSEVPJVEW-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H35N5O/c1-5-23-6-8-24(9-7-23)11-17-12-25(13-18(17)14-26)20-10-19(15(2)3)21-16(4)22-20/h10,15,17-18,26H,5-9,11-14H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 361.53 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72888560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).