4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol

C19H20ClN5O2 — CID 11950513

IUPAC4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
SMILESCOc1c(C)ncc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C19H20ClN5O2/c1-11-14(8-22-12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
InChIKeyCPEYKFBDYOLVFJ-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.47
Rot. Bonds4

About 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol

4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol (PubChem CID 11950513) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
PubChem CID11950513
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol
SMILESCOc1c(C)ncc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C19H20ClN5O2/c1-11-14(8-22-12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
InChIKeyCPEYKFBDYOLVFJ-UHFFFAOYSA-N
XLogP2.47
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol (CID 11950513) is 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol is COc1c(C)ncc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
The InChIKey is CPEYKFBDYOLVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-11-14(8-22-12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24).
What are the key properties of 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol?
4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol has a molecular weight of 385.86 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-chloro-7-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 11950513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).