1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

C25H36ClN5O — CID 123585656

IUPAC1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(NCC4(C)CC4)ccn3)c(Cl)cn2)CC1
InChIInChI=1S/C25H36ClN5O/c1-17(15-32-3)30-18-4-6-19(7-5-18)31-24-13-21(22(26)14-28-24)23-12-20(8-11-27-23)29-16-25(2)9-10-25/h8,11-14,17-19,30H,4-7,9-10,15-16H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyLEMOJSFCCHWULB-UHFFFAOYSA-N
MW458.05 g/mol
LogP5.36
Rot. Bonds10

About 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 123585656) has the molecular formula C25H36ClN5O and a molecular weight of 458.05 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
PubChem CID123585656
Molecular FormulaC25H36ClN5O
Molecular Weight458.05 g/mol
Exact Mass457.26
IUPAC Name1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(NCC4(C)CC4)ccn3)c(Cl)cn2)CC1
InChIInChI=1S/C25H36ClN5O/c1-17(15-32-3)30-18-4-6-19(7-5-18)31-24-13-21(22(26)14-28-24)23-12-20(8-11-27-23)29-16-25(2)9-10-25/h8,11-14,17-19,30H,4-7,9-10,15-16H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyLEMOJSFCCHWULB-UHFFFAOYSA-N
XLogP5.36
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine with MolForge

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Related Compounds

1-N-[5-chloro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67644348
1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 77337821
1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337420
1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2S)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67692039
1-N-[5-fluoro-4-[2-fluoro-5-[(1-methoxycyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337589
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123756892
1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 172897905
1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337390
1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
CID 67691985
1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 66937240
1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 172875289
4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol
CID 67689933

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (CID 123585656) is 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2cc(-c3cc(NCC4(C)CC4)ccn3)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is LEMOJSFCCHWULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O/c1-17(15-32-3)30-18-4-6-19(7-5-18)31-24-13-21(22(26)14-28-24)23-12-20(8-11-27-23)29-16-25(2)9-10-25/h8,11-14,17-19,30H,4-7,9-10,15-16H2,1-3H3,(H,27,29)(H,28,31).
What are the key properties of 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 458.05 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123585656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).