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

C20H22ClN5O2 — CID 11950511

IUPAC5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol
SMILESCOc1c(C)cnc(Cn2cc(C#CCCCO)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H22ClN5O2/c1-12-9-23-15(13(2)17(12)28-3)11-26-10-14(7-5-4-6-8-27)16-18(21)24-20(22)25-19(16)26/h9-10,27H,4,6,8,11H2,1-3H3,(H2,22,24,25)
InChIKeyPZXQUSPCAXZHBY-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.86
Rot. Bonds5

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

5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol (PubChem CID 11950511) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol.

Molecular Properties

Compound Name5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol
PubChem CID11950511
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol
SMILESCOc1c(C)cnc(Cn2cc(C#CCCCO)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C20H22ClN5O2/c1-12-9-23-15(13(2)17(12)28-3)11-26-10-14(7-5-4-6-8-27)16-18(21)24-20(22)25-19(16)26/h9-10,27H,4,6,8,11H2,1-3H3,(H2,22,24,25)
InChIKeyPZXQUSPCAXZHBY-UHFFFAOYSA-N
XLogP2.86
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol?
The IUPAC name of 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol (CID 11950511) is 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol.
What is the SMILES notation for 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol?
The canonical SMILES for 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol is COc1c(C)cnc(Cn2cc(C#CCCCO)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol?
The InChIKey is PZXQUSPCAXZHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12-9-23-15(13(2)17(12)28-3)11-26-10-14(7-5-4-6-8-27)16-18(21)24-20(22)25-19(16)26/h9-10,27H,4,6,8,11H2,1-3H3,(H2,22,24,25).
What are the key properties of 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol?
5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol has a molecular weight of 399.88 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol is sourced from PubChem (CID 11950511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).