2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one

C24H33N7O2 — CID 169192921

IUPAC2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
SMILESCCC[C@H](C)Nc1nc(N)nc2cnn(Cc3ccc(CN4CCCC4)cc3OC)c(=O)c12
InChIInChI=1S/C24H33N7O2/c1-4-7-16(2)27-22-21-19(28-24(25)29-22)13-26-31(23(21)32)15-18-9-8-17(12-20(18)33-3)14-30-10-5-6-11-30/h8-9,12-13,16H,4-7,10-11,14-15H2,1-3H3,(H3,25,27,28,29)/t16-/m0/s1
InChIKeyRMMVKNNUZCKYAW-INIZCTEOSA-N
MW451.58 g/mol
LogP3.02
Rot. Bonds9

About 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one

2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one (PubChem CID 169192921) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
PubChem CID169192921
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
SMILESCCC[C@H](C)Nc1nc(N)nc2cnn(Cc3ccc(CN4CCCC4)cc3OC)c(=O)c12
InChIInChI=1S/C24H33N7O2/c1-4-7-16(2)27-22-21-19(28-24(25)29-22)13-26-31(23(21)32)15-18-9-8-17(12-20(18)33-3)14-30-10-5-6-11-30/h8-9,12-13,16H,4-7,10-11,14-15H2,1-3H3,(H3,25,27,28,29)/t16-/m0/s1
InChIKeyRMMVKNNUZCKYAW-INIZCTEOSA-N
XLogP3.02
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
CID 169192967
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine
CID 175473014
7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328561
7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 146331882
(3S)-3-[[5-amino-1-[[4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 146328586
2-amino-4-(butylamino)-6-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
2-amino-4-(1-hydroxypentan-2-ylamino)-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186389
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764
1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166684844

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one (CID 169192921) is 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one is CCC[C@H](C)Nc1nc(N)nc2cnn(Cc3ccc(CN4CCCC4)cc3OC)c(=O)c12.
What is the InChIKey of 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is RMMVKNNUZCKYAW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-4-7-16(2)27-22-21-19(28-24(25)29-22)13-26-31(23(21)32)15-18-9-8-17(12-20(18)33-3)14-30-10-5-6-11-30/h8-9,12-13,16H,4-7,10-11,14-15H2,1-3H3,(H3,25,27,28,29)/t16-/m0/s1.
What are the key properties of 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one?
2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 451.58 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 169192921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).