[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate

C20H25ClN6O3 — CID 88579445

IUPAC[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
SMILESCOc1c(C)cnc(Cn2cc(COC(=O)CN(C)C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H25ClN6O3/c1-11-6-23-14(12(2)17(11)29-5)8-27-7-13(10-30-15(28)9-26(3)4)16-18(21)24-20(22)25-19(16)27/h6-7H,8-10H2,1-5H3,(H2,22,24,25)
InChIKeyVUMHXDKTTFVXOM-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.34
Rot. Bonds7

About [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate

[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate (PubChem CID 88579445) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
PubChem CID88579445
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Name[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate
SMILESCOc1c(C)cnc(Cn2cc(COC(=O)CN(C)C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H25ClN6O3/c1-11-6-23-14(12(2)17(11)29-5)8-27-7-13(10-30-15(28)9-26(3)4)16-18(21)24-20(22)25-19(16)27/h6-7H,8-10H2,1-5H3,(H2,22,24,25)
InChIKeyVUMHXDKTTFVXOM-UHFFFAOYSA-N
XLogP2.34
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?
The IUPAC name of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate (CID 88579445) is [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate.
What is the SMILES notation for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?
The canonical SMILES for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate is COc1c(C)cnc(Cn2cc(COC(=O)CN(C)C)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?
The InChIKey is VUMHXDKTTFVXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c1-11-6-23-14(12(2)17(11)29-5)8-27-7-13(10-30-15(28)9-26(3)4)16-18(21)24-20(22)25-19(16)27/h6-7H,8-10H2,1-5H3,(H2,22,24,25).
What are the key properties of [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate?
[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate has a molecular weight of 432.91 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 88579445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).