1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride

C16H27Cl2N5O — CID 154898969

IUPAC1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride
SMILESCl.Cl.N[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@@H]1C1CC1
InChIInChI=1S/C16H25N5O.2ClH/c17-14-10-21(9-13(14)11-1-2-11)16-18-6-3-15(19-16)20-7-4-12(22)5-8-20;;/h3,6,11-14,22H,1-2,4-5,7-10,17H2;2*1H/t13-,14+;;/m1../s1
InChIKeyJQHJWNLCCFBZFC-BQFBZIMZSA-N
MW376.33 g/mol
LogP1.45
Rot. Bonds3

About 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride

1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride (PubChem CID 154898969) has the molecular formula C16H27Cl2N5O and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride
PubChem CID154898969
Molecular FormulaC16H27Cl2N5O
Molecular Weight376.33 g/mol
Exact Mass375.16
IUPAC Name1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride
SMILESCl.Cl.N[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@@H]1C1CC1
InChIInChI=1S/C16H25N5O.2ClH/c17-14-10-21(9-13(14)11-1-2-11)16-18-6-3-15(19-16)20-7-4-12(22)5-8-20;;/h3,6,11-14,22H,1-2,4-5,7-10,17H2;2*1H/t13-,14+;;/m1../s1
InChIKeyJQHJWNLCCFBZFC-BQFBZIMZSA-N
XLogP1.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride with MolForge

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Related Compounds

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CID 95137462
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CID 56880424
(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72850310
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
N-[(3S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 95130529
1-[2-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 56897191
1-[2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]piperidin-4-ol
CID 31192918
1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
CID 135098899
(2R,4R)-9-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154566077
1-[2-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 56893416
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 123733519

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride?
The IUPAC name of 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride (CID 154898969) is 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride is Cl.Cl.N[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@@H]1C1CC1.
What is the InChIKey of 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride?
The InChIKey is JQHJWNLCCFBZFC-BQFBZIMZSA-N. The full InChI is InChI=1S/C16H25N5O.2ClH/c17-14-10-21(9-13(14)11-1-2-11)16-18-6-3-15(19-16)20-7-4-12(22)5-8-20;;/h3,6,11-14,22H,1-2,4-5,7-10,17H2;2*1H/t13-,14+;;/m1../s1.
What are the key properties of 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride?
1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 154898969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).