[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

C19H31N5O — CID 70777333

IUPAC[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCCN(C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@@H]2CO)CC1
InChIInChI=1S/C19H31N5O/c1-22-5-2-6-23(8-7-22)10-16-11-24(12-17(16)13-25)19-9-18(15-3-4-15)20-14-21-19/h9,14-17,25H,2-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyKXTMYDREMJCVAN-IAGOWNOFSA-N
MW345.49 g/mol
LogP1.04
Rot. Bonds5

About [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70777333) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70777333
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCCN(C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@@H]2CO)CC1
InChIInChI=1S/C19H31N5O/c1-22-5-2-6-23(8-7-22)10-16-11-24(12-17(16)13-25)19-9-18(15-3-4-15)20-14-21-19/h9,14-17,25H,2-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyKXTMYDREMJCVAN-IAGOWNOFSA-N
XLogP1.04
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 70777333) is [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol is CN1CCCN(C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is KXTMYDREMJCVAN-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31N5O/c1-22-5-2-6-23(8-7-22)10-16-11-24(12-17(16)13-25)19-9-18(15-3-4-15)20-14-21-19/h9,14-17,25H,2-8,10-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 345.49 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70777333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).