1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

C22H32ClN7O — CID 123635117

IUPAC1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2ncc(Cl)c(-c3cnnc(NCC4CC4)c3)n2)CC1
InChIInChI=1S/C22H32ClN7O/c1-14(13-31-2)27-17-5-7-18(8-6-17)28-22-25-12-19(23)21(29-22)16-9-20(30-26-11-16)24-10-15-3-4-15/h9,11-12,14-15,17-18,27H,3-8,10,13H2,1-2H3,(H,24,30)(H,25,28,29)
InChIKeySBGWSCDWIRLURR-UHFFFAOYSA-N
MW446.00 g/mol
LogP3.76
Rot. Bonds10

About 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 123635117) has the molecular formula C22H32ClN7O and a molecular weight of 446.00 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
PubChem CID123635117
Molecular FormulaC22H32ClN7O
Molecular Weight446.00 g/mol
Exact Mass445.24
IUPAC Name1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2ncc(Cl)c(-c3cnnc(NCC4CC4)c3)n2)CC1
InChIInChI=1S/C22H32ClN7O/c1-14(13-31-2)27-17-5-7-18(8-6-17)28-22-25-12-19(23)21(29-22)16-9-20(30-26-11-16)24-10-15-3-4-15/h9,11-12,14-15,17-18,27H,3-8,10,13H2,1-2H3,(H,24,30)(H,25,28,29)
InChIKeySBGWSCDWIRLURR-UHFFFAOYSA-N
XLogP3.76
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine with MolForge

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Related Compounds

1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123900934
4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123605781
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
4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123555013
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-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
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
4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile
CID 123573037
4-N-[5-chloro-4-[2-(3-methylbutylamino)-4-pyridinyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 123154364
1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 77337821
1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
CID 123319764
6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-2-amine
CID 58127214

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 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) is 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2ncc(Cl)c(-c3cnnc(NCC4CC4)c3)n2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is SBGWSCDWIRLURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN7O/c1-14(13-31-2)27-17-5-7-18(8-6-17)28-22-25-12-19(23)21(29-22)16-9-20(30-26-11-16)24-10-15-3-4-15/h9,11-12,14-15,17-18,27H,3-8,10,13H2,1-2H3,(H,24,30)(H,25,28,29).
What are the key properties of 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 446.00 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123635117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).