2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one

C22H29N7O2 — CID 163807947

IUPAC2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one
SMILESC=C1C(=O)N(CCN2CCCC2)c2cnc(N)nc2N1Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C22H29N7O2/c1-14-11-24-17(15(2)19(14)31-4)13-29-16(3)21(30)28(10-9-27-7-5-6-8-27)18-12-25-22(23)26-20(18)29/h11-12H,3,5-10,13H2,1-2,4H3,(H2,23,25,26)
InChIKeyNKRLBRLUETXVTH-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.04
Rot. Bonds6

About 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one

2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one (PubChem CID 163807947) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one.

Molecular Properties

Compound Name2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one
PubChem CID163807947
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one
SMILESC=C1C(=O)N(CCN2CCCC2)c2cnc(N)nc2N1Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C22H29N7O2/c1-14-11-24-17(15(2)19(14)31-4)13-29-16(3)21(30)28(10-9-27-7-5-6-8-27)18-12-25-22(23)26-20(18)29/h11-12H,3,5-10,13H2,1-2,4H3,(H2,23,25,26)
InChIKeyNKRLBRLUETXVTH-UHFFFAOYSA-N
XLogP2.04
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-chloro-5-(2-hydroxyethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7H-pteridin-6-one;2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one;2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N,N-diethylacetamide;2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-7H-pteridin-6-one
CID 159804372
(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
CID 86653725
(7R)-2-amino-5-(2,2-difluoroethyl)-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one
CID 25159015
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 58278616
(7R)-2-amino-5-benzyl-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methyl-7H-pteridin-6-one
CID 25159290
1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane
CID 63388026
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-morpholin-4-ylethyl)purin-8-one
CID 87691956
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrole-3-carboxylic acid
CID 58278619
1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazine
CID 63387078
2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(4-morpholin-4-ylbutanoyl)-7H-pteridin-6-one
CID 58278300
2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-(2-morpholin-4-ylacetyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
CID 76739366
5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143894235

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one?
The IUPAC name of 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one (CID 163807947) is 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one.
What is the SMILES notation for 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one?
The canonical SMILES for 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one is C=C1C(=O)N(CCN2CCCC2)c2cnc(N)nc2N1Cc1ncc(C)c(OC)c1C.
What is the InChIKey of 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one?
The InChIKey is NKRLBRLUETXVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-14-11-24-17(15(2)19(14)31-4)13-29-16(3)21(30)28(10-9-27-7-5-6-8-27)18-12-25-22(23)26-20(18)29/h11-12H,3,5-10,13H2,1-2,4H3,(H2,23,25,26).
What are the key properties of 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one?
2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one has a molecular weight of 423.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylidene-5-(2-pyrrolidin-1-ylethyl)pteridin-6-one is sourced from PubChem (CID 163807947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).