2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane

C21H29ClN8O — CID 153355459

IUPAC2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane
SMILESCCC.Cc1nc(NCC(=C/N)/C=N/Cc2ccc(Cl)nc2)nc2c1NC(=O)CN2C
InChIInChI=1S/C18H21ClN8O.C3H8/c1-11-16-17(27(2)10-15(28)25-16)26-18(24-11)23-9-13(5-20)7-21-6-12-3-4-14(19)22-8-12;1-3-2/h3-5,7-8H,6,9-10,20H2,1-2H3,(H,25,28)(H,23,24,26);3H2,1-2H3/b13-5+,21-7+;
InChIKeyHAUHDIHFYLCABW-LDLKBIDYSA-N
MW444.97 g/mol
LogP3.16
Rot. Bonds6

About 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane

2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane (PubChem CID 153355459) has the molecular formula C21H29ClN8O and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane.

Molecular Properties

Compound Name2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane
PubChem CID153355459
Molecular FormulaC21H29ClN8O
Molecular Weight444.97 g/mol
Exact Mass444.22
IUPAC Name2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane
SMILESCCC.Cc1nc(NCC(=C/N)/C=N/Cc2ccc(Cl)nc2)nc2c1NC(=O)CN2C
InChIInChI=1S/C18H21ClN8O.C3H8/c1-11-16-17(27(2)10-15(28)25-16)26-18(24-11)23-9-13(5-20)7-21-6-12-3-4-14(19)22-8-12;1-3-2/h3-5,7-8H,6,9-10,20H2,1-2H3,(H,25,28)(H,23,24,26);3H2,1-2H3/b13-5+,21-7+;
InChIKeyHAUHDIHFYLCABW-LDLKBIDYSA-N
XLogP3.16
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane with MolForge

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Related Compounds

(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 162613631
2-[[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645055
2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine
CID 174111929
ethyl 8-methyl-6-oxo-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridine-4-carboxylate
CID 153355867
4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane
CID 153355594
2-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 153355865
4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 153355598
4-methyl-8-propyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203238
(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146195125
2-[[1-[(5-methoxy-6-propan-2-yloxy-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203169
1-[(6-chloro-3-pyridinyl)methyl]imidazolidine-2,4-dione
CID 122226815
4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
CID 146202664

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane?
The IUPAC name of 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane (CID 153355459) is 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane.
What is the SMILES notation for 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane?
The canonical SMILES for 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane is CCC.Cc1nc(NCC(=C/N)/C=N/Cc2ccc(Cl)nc2)nc2c1NC(=O)CN2C.
What is the InChIKey of 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane?
The InChIKey is HAUHDIHFYLCABW-LDLKBIDYSA-N. The full InChI is InChI=1S/C18H21ClN8O.C3H8/c1-11-16-17(27(2)10-15(28)25-16)26-18(24-11)23-9-13(5-20)7-21-6-12-3-4-14(19)22-8-12;1-3-2/h3-5,7-8H,6,9-10,20H2,1-2H3,(H,25,28)(H,23,24,26);3H2,1-2H3/b13-5+,21-7+;.
What are the key properties of 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane?
2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane has a molecular weight of 444.97 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane is sourced from PubChem (CID 153355459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).