[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde

C26H34Cl2N6O2 — CID 164988590

IUPAC[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.OC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C13H18ClN3O.C13H16ClN3O/c2*14-11-6-15-13(16-7-11)17-3-1-9(2-4-17)12-5-10(12)8-18/h6-7,9-10,12,18H,1-5,8H2;6-10,12H,1-5H2/t2*10-,12+/m00/s1
InChIKeyGNGJAYGYSOYZSA-MSUQMHSPSA-N
MW533.50 g/mol
LogP4.16
Rot. Bonds6

About [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde

[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde (PubChem CID 164988590) has the molecular formula C26H34Cl2N6O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde
PubChem CID164988590
Molecular FormulaC26H34Cl2N6O2
Molecular Weight533.50 g/mol
Exact Mass532.21
IUPAC Name[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.OC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C13H18ClN3O.C13H16ClN3O/c2*14-11-6-15-13(16-7-11)17-3-1-9(2-4-17)12-5-10(12)8-18/h6-7,9-10,12,18H,1-5,8H2;6-10,12H,1-5H2/t2*10-,12+/m00/s1
InChIKeyGNGJAYGYSOYZSA-MSUQMHSPSA-N
XLogP4.16
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol
CID 89484385
2-[(2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanol
CID 126694308
2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanol
CID 124563475
(3R,4R)-1-(5-chloropyrimidin-2-yl)-3-(hydroxymethyl)piperidin-4-ol
CID 134706116
N-[5-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-2-pyridinyl]acetamide
CID 50940280
5-chloro-2-[4-[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclopropyl]piperidin-1-yl]pyrimidine
CID 123460014
1-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one
CID 78097415
1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 71523293
tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 165067970
5-chloro-2-[4-[2-[2-(2-methyl-1-piperidin-4-ylpropoxy)ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 123172795
N-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethyl]-5-methylsulfonylpyridin-2-amine
CID 75586277
5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 126694034

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde (CID 164988590) is [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde is O=C[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.OC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde?
The InChIKey is GNGJAYGYSOYZSA-MSUQMHSPSA-N. The full InChI is InChI=1S/C13H18ClN3O.C13H16ClN3O/c2*14-11-6-15-13(16-7-11)17-3-1-9(2-4-17)12-5-10(12)8-18/h6-7,9-10,12,18H,1-5,8H2;6-10,12H,1-5H2/t2*10-,12+/m00/s1.
What are the key properties of [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde?
[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde has a molecular weight of 533.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 164988590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).