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

C22H32FN7O — CID 123900934

IUPAC1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2ncc(F)c(-c3cnnc(NCC4CC4)c3)n2)CC1
InChIInChI=1S/C22H32FN7O/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)
InChIKeyKVCKCFPHVNYDHR-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.24
Rot. Bonds10

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

1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 123900934) has the molecular formula C22H32FN7O and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
PubChem CID123900934
Molecular FormulaC22H32FN7O
Molecular Weight429.54 g/mol
Exact Mass429.27
IUPAC Name1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2ncc(F)c(-c3cnnc(NCC4CC4)c3)n2)CC1
InChIInChI=1S/C22H32FN7O/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)
InChIKeyKVCKCFPHVNYDHR-UHFFFAOYSA-N
XLogP3.24
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
CID 123319764
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-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123605781
4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile
CID 123755176
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-(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-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-(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-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
CID 67691985

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (CID 123900934) is 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2ncc(F)c(-c3cnnc(NCC4CC4)c3)n2)CC1.
What is the InChIKey of 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is KVCKCFPHVNYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O/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-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 429.54 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123900934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).