[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol

C20H36N6O — CID 70726968

IUPAC[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)Nc1ncc(CN2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C20H36N6O/c1-16(2)23-20-21-9-17(10-22-20)11-26-13-18(19(14-26)15-27)12-25-6-4-5-24(3)7-8-25/h9-10,16,18-19,27H,4-8,11-15H2,1-3H3,(H,21,22,23)/t18-,19-/m1/s1
InChIKeySLVQHSMIEGUAFT-RTBURBONSA-N
MW376.55 g/mol
LogP0.97
Rot. Bonds7

About [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 70726968) has the molecular formula C20H36N6O and a molecular weight of 376.55 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
PubChem CID70726968
Molecular FormulaC20H36N6O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
SMILESCC(C)Nc1ncc(CN2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cn1
InChIInChI=1S/C20H36N6O/c1-16(2)23-20-21-9-17(10-22-20)11-26-13-18(19(14-26)15-27)12-25-6-4-5-24(3)7-8-25/h9-10,16,18-19,27H,4-8,11-15H2,1-3H3,(H,21,22,23)/t18-,19-/m1/s1
InChIKeySLVQHSMIEGUAFT-RTBURBONSA-N
XLogP0.97
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70724361
[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
CID 168742964
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70788915
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 133128512
N,N-dimethyl-2-[4-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1,4-diazepan-1-yl]acetamide
CID 77084809
[(3R,4S)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70786435
[(3R,4R)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70736905
[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 156603561
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 72902862
N-propan-2-yl-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]pyrimidin-2-amine
CID 77096467
N-propan-2-yl-5-(thiomorpholin-4-ylmethyl)pyrimidin-2-amine
CID 77092688

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol (CID 70726968) is [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol is CC(C)Nc1ncc(CN2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cn1.
What is the InChIKey of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is SLVQHSMIEGUAFT-RTBURBONSA-N. The full InChI is InChI=1S/C20H36N6O/c1-16(2)23-20-21-9-17(10-22-20)11-26-13-18(19(14-26)15-27)12-25-6-4-5-24(3)7-8-25/h9-10,16,18-19,27H,4-8,11-15H2,1-3H3,(H,21,22,23)/t18-,19-/m1/s1.
What are the key properties of [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 376.55 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70726968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).