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

C21H31N7O — CID 123605781

IUPAC4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2nccc(-c3cnnc(NCC4CC4)c3)n2)CC1
InChIInChI=1S/C21H31N7O/c1-29-11-10-22-17-4-6-18(7-5-17)26-21-23-9-8-19(27-21)16-12-20(28-25-14-16)24-13-15-2-3-15/h8-9,12,14-15,17-18,22H,2-7,10-11,13H2,1H3,(H,24,28)(H,23,26,27)
InChIKeyPZDLCHGHWLACEF-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.71
Rot. Bonds10

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

4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 123605781) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID123605781
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2nccc(-c3cnnc(NCC4CC4)c3)n2)CC1
InChIInChI=1S/C21H31N7O/c1-29-11-10-22-17-4-6-18(7-5-17)26-21-23-9-8-19(27-21)16-12-20(28-25-14-16)24-13-15-2-3-15/h8-9,12,14-15,17-18,22H,2-7,10-11,13H2,1H3,(H,24,28)(H,23,26,27)
InChIKeyPZDLCHGHWLACEF-UHFFFAOYSA-N
XLogP2.71
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123555013
1-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]pyrimidin-4-yl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
CID 123319764
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
2-N-cyclopentyl-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112884308
5-N-cyclopropyl-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112939096
4-N-[4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-5-fluoro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67689972
2-(cyclopropylamino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109295527
3-N-cyclohexyl-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112942374
N-cyclopropyl-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109295724
4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67691734
4-N-cyclopropyl-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112867448

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 123605781) is 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2nccc(-c3cnnc(NCC4CC4)c3)n2)CC1.
What is the InChIKey of 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is PZDLCHGHWLACEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-29-11-10-22-17-4-6-18(7-5-17)26-21-23-9-8-19(27-21)16-12-20(28-25-14-16)24-13-15-2-3-15/h8-9,12,14-15,17-18,22H,2-7,10-11,13H2,1H3,(H,24,28)(H,23,26,27).
What are the key properties of 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 397.53 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123605781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).