2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol

C18H22ClN5O4 — CID 88579138

IUPAC2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol
SMILESCOc1c(C)cnc(Cn2cc(C(O)(CO)CO)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C18H22ClN5O4/c1-9-4-21-12(10(2)14(9)28-3)6-24-5-11(18(27,7-25)8-26)13-15(19)22-17(20)23-16(13)24/h4-5,25-27H,6-8H2,1-3H3,(H2,20,22,23)
InChIKeyAVRXZNXRXZRGNA-UHFFFAOYSA-N
MW407.86 g/mol
LogP0.91
Rot. Bonds6

About 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol

2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol (PubChem CID 88579138) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol
PubChem CID88579138
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Name2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol
SMILESCOc1c(C)cnc(Cn2cc(C(O)(CO)CO)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C18H22ClN5O4/c1-9-4-21-12(10(2)14(9)28-3)6-24-5-11(18(27,7-25)8-26)13-15(19)22-17(20)23-16(13)24/h4-5,25-27H,6-8H2,1-3H3,(H2,20,22,23)
InChIKeyAVRXZNXRXZRGNA-UHFFFAOYSA-N
XLogP0.91
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol?
The IUPAC name of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol (CID 88579138) is 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol.
What is the SMILES notation for 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol?
The canonical SMILES for 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol is COc1c(C)cnc(Cn2cc(C(O)(CO)CO)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol?
The InChIKey is AVRXZNXRXZRGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-9-4-21-12(10(2)14(9)28-3)6-24-5-11(18(27,7-25)8-26)13-15(19)22-17(20)23-16(13)24/h4-5,25-27H,6-8H2,1-3H3,(H2,20,22,23).
What are the key properties of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol?
2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol has a molecular weight of 407.86 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propane-1,2,3-triol is sourced from PubChem (CID 88579138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).