[4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol

C20H37ClN5O5P — CID 142446145

IUPAC[4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.[H]/N=C/c1c(NC2CCCC2)nc(Cl)nc1NC(CCCOCP(O)O)OC
InChIInChI=1S/C16H27ClN5O4P.C4H10O/c1-25-13(7-4-8-26-10-27(23)24)20-15-12(9-18)14(21-16(17)22-15)19-11-5-2-3-6-11;1-4(2,3)5/h9,11,13,18,23-24H,2-8,10H2,1H3,(H2,19,20,21,22);5H,1-3H3/b18-9+;
InChIKeyPBPBTZJTFNRDTL-WUBZALIBSA-N
MW493.97 g/mol
LogP3.69
Rot. Bonds12

About [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol

[4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol (PubChem CID 142446145) has the molecular formula C20H37ClN5O5P and a molecular weight of 493.97 g/mol. Its IUPAC name is [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name[4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol
PubChem CID142446145
Molecular FormulaC20H37ClN5O5P
Molecular Weight493.97 g/mol
Exact Mass493.22
IUPAC Name[4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.[H]/N=C/c1c(NC2CCCC2)nc(Cl)nc1NC(CCCOCP(O)O)OC
InChIInChI=1S/C16H27ClN5O4P.C4H10O/c1-25-13(7-4-8-26-10-27(23)24)20-15-12(9-18)14(21-16(17)22-15)19-11-5-2-3-6-11;1-4(2,3)5/h9,11,13,18,23-24H,2-8,10H2,1H3,(H2,19,20,21,22);5H,1-3H3/b18-9+;
InChIKeyPBPBTZJTFNRDTL-WUBZALIBSA-N
XLogP3.69
TPSA152.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol
CID 142446171
2-chloro-4-N-cyclohexyl-6-methanimidoyl-5-N-methylpyrimidine-4,5-diamine
CID 145224442
[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]azanium
CID 142446188
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
2-chloro-N-cyclohexyl-5,6-dimethylpyrimidin-4-amine
CID 82460626
tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 58270352
1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215492
4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
CID 145129151
2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol
CID 142446158
6-chloro-3-methanimidoyl-4-[(1-methylazetidin-3-yl)methoxy]-N-(oxan-2-yl)pyridin-2-amine
CID 142525089
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136504773
2-chloro-N-cyclopentyl-6,7-dimethoxyquinazolin-4-amine
CID 22692592

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol?
The IUPAC name of [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol (CID 142446145) is [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol.
What is the SMILES notation for [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol?
The canonical SMILES for [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol is CC(C)(C)O.[H]/N=C/c1c(NC2CCCC2)nc(Cl)nc1NC(CCCOCP(O)O)OC.
What is the InChIKey of [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol?
The InChIKey is PBPBTZJTFNRDTL-WUBZALIBSA-N. The full InChI is InChI=1S/C16H27ClN5O4P.C4H10O/c1-25-13(7-4-8-26-10-27(23)24)20-15-12(9-18)14(21-16(17)22-15)19-11-5-2-3-6-11;1-4(2,3)5/h9,11,13,18,23-24H,2-8,10H2,1H3,(H2,19,20,21,22);5H,1-3H3/b18-9+;.
What are the key properties of [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol?
[4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol has a molecular weight of 493.97 g/mol, XLogP of 3.69, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-6-(cyclopentylamino)-5-methanimidoylpyrimidin-4-yl]amino]-4-methoxybutoxy]methylphosphonous acid;2-methylpropan-2-ol is sourced from PubChem (CID 142446145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).