2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide

C22H31ClN8O3 — CID 45268936

IUPAC2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCOc1c(C)cnc(CN2CC(=O)N(C(C)C(=O)NCCN(C)C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C22H31ClN8O3/c1-12-9-26-15(13(2)18(12)34-6)10-30-11-16(32)31(14(3)21(33)25-7-8-29(4)5)17-19(23)27-22(24)28-20(17)30/h9,14H,7-8,10-11H2,1-6H3,(H,25,33)(H2,24,27,28)
InChIKeyKYOZHNPREAVXSZ-UHFFFAOYSA-N
MW491.00 g/mol
LogP1.15
Rot. Bonds8

About 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide

2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 45268936) has the molecular formula C22H31ClN8O3 and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide
PubChem CID45268936
Molecular FormulaC22H31ClN8O3
Molecular Weight491.00 g/mol
Exact Mass490.22
IUPAC Name2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCOc1c(C)cnc(CN2CC(=O)N(C(C)C(=O)NCCN(C)C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C22H31ClN8O3/c1-12-9-26-15(13(2)18(12)34-6)10-30-11-16(32)31(14(3)21(33)25-7-8-29(4)5)17-19(23)27-22(24)28-20(17)30/h9,14H,7-8,10-11H2,1-6H3,(H,25,33)(H2,24,27,28)
InChIKeyKYOZHNPREAVXSZ-UHFFFAOYSA-N
XLogP1.15
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The IUPAC name of 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide (CID 45268936) is 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide.
What is the SMILES notation for 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The canonical SMILES for 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide is COc1c(C)cnc(CN2CC(=O)N(C(C)C(=O)NCCN(C)C)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The InChIKey is KYOZHNPREAVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN8O3/c1-12-9-26-15(13(2)18(12)34-6)10-30-11-16(32)31(14(3)21(33)25-7-8-29(4)5)17-19(23)27-22(24)28-20(17)30/h9,14H,7-8,10-11H2,1-6H3,(H,25,33)(H2,24,27,28).
What are the key properties of 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide?
2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 491.00 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-7H-pteridin-5-yl]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 45268936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).