1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

C26H37Cl2N5O2 — CID 50907858

IUPAC1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3nc(NC[C@@H]4CCCOC4)ccc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C26H37Cl2N5O2/c1-17(15-34-2)31-19-5-7-20(8-6-19)32-25-12-21(23(28)14-30-25)26-22(27)9-10-24(33-26)29-13-18-4-3-11-35-16-18/h9-10,12,14,17-20,31H,3-8,11,13,15-16H2,1-2H3,(H,29,33)(H,30,32)/t17-,18+,19?,20?/m1/s1
InChIKeySQFDOWFJUZXLIH-ZMTPEHOPSA-N
MW522.52 g/mol
LogP5.64
Rot. Bonds10

About 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (PubChem CID 50907858) has the molecular formula C26H37Cl2N5O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
PubChem CID50907858
Molecular FormulaC26H37Cl2N5O2
Molecular Weight522.52 g/mol
Exact Mass521.23
IUPAC Name1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3nc(NC[C@@H]4CCCOC4)ccc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C26H37Cl2N5O2/c1-17(15-34-2)31-19-5-7-20(8-6-19)32-25-12-21(23(28)14-30-25)26-22(27)9-10-24(33-26)29-13-18-4-3-11-35-16-18/h9-10,12,14,17-20,31H,3-8,11,13,15-16H2,1-2H3,(H,29,33)(H,30,32)/t17-,18+,19?,20?/m1/s1
InChIKeySQFDOWFJUZXLIH-ZMTPEHOPSA-N
XLogP5.64
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (CID 50907858) is 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is COC[C@@H](C)NC1CCC(Nc2cc(-c3nc(NC[C@@H]4CCCOC4)ccc3Cl)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The InChIKey is SQFDOWFJUZXLIH-ZMTPEHOPSA-N. The full InChI is InChI=1S/C26H37Cl2N5O2/c1-17(15-34-2)31-19-5-7-20(8-6-19)32-25-12-21(23(28)14-30-25)26-22(27)9-10-24(33-26)29-13-18-4-3-11-35-16-18/h9-10,12,14,17-20,31H,3-8,11,13,15-16H2,1-2H3,(H,29,33)(H,30,32)/t17-,18+,19?,20?/m1/s1.
What are the key properties of 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine has a molecular weight of 522.52 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50907858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).