4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine

C23H35N7O — CID 123756892

IUPAC4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cnnc(NCC4(C)CC4)c3)ncn2)CC1
InChIInChI=1S/C23H35N7O/c1-16(13-31-3)28-18-4-6-19(7-5-18)29-21-11-20(25-15-26-21)17-10-22(30-27-12-17)24-14-23(2)8-9-23/h10-12,15-16,18-19,28H,4-9,13-14H2,1-3H3,(H,24,30)(H,25,26,29)
InChIKeyJLJNEOQYNALHSG-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.49
Rot. Bonds10

About 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 123756892) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID123756892
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cnnc(NCC4(C)CC4)c3)ncn2)CC1
InChIInChI=1S/C23H35N7O/c1-16(13-31-3)28-18-4-6-19(7-5-18)29-21-11-20(25-15-26-21)17-10-22(30-27-12-17)24-14-23(2)8-9-23/h10-12,15-16,18-19,28H,4-9,13-14H2,1-3H3,(H,24,30)(H,25,26,29)
InChIKeyJLJNEOQYNALHSG-UHFFFAOYSA-N
XLogP3.49
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

1-[[[5-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
CID 123968270
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123477132
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-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123585656
1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 72661304
1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77329055
4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile
CID 123865583
1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123900934
1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123635117
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-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337390
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 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) is 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2cc(-c3cnnc(NCC4(C)CC4)c3)ncn2)CC1.
What is the InChIKey of 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is JLJNEOQYNALHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-16(13-31-3)28-18-4-6-19(7-5-18)29-21-11-20(25-15-26-21)17-10-22(30-27-12-17)24-14-23(2)8-9-23/h10-12,15-16,18-19,28H,4-9,13-14H2,1-3H3,(H,24,30)(H,25,26,29).
What are the key properties of 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 425.58 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123756892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).