[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

C20H35N5O — CID 72923742

IUPAC[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cnc(C(C)C)nc3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H35N5O/c1-4-23-5-7-24(8-6-23)12-18-13-25(14-19(18)15-26)11-17-9-21-20(16(2)3)22-10-17/h9-10,16,18-19,26H,4-8,11-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyPHCPTDIJYQDWCH-RTBURBONSA-N
MW361.53 g/mol
LogP1.28
Rot. Bonds7

About [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72923742) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72923742
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cnc(C(C)C)nc3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H35N5O/c1-4-23-5-7-24(8-6-23)12-18-13-25(14-19(18)15-26)11-17-9-21-20(16(2)3)22-10-17/h9-10,16,18-19,26H,4-8,11-15H2,1-3H3/t18-,19-/m1/s1
InChIKeyPHCPTDIJYQDWCH-RTBURBONSA-N
XLogP1.28
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (CID 72923742) is [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(Cc3cnc(C(C)C)nc3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is PHCPTDIJYQDWCH-RTBURBONSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-23-5-7-24(8-6-23)12-18-13-25(14-19(18)15-26)11-17-9-21-20(16(2)3)22-10-17/h9-10,16,18-19,26H,4-8,11-15H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 361.53 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72923742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).