4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine

C21H21N7O2 — CID 158517565

IUPAC4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(C3=C(c4cnc(N)c(OC)c4)N=C(C)C3)n2)ccn1
InChIInChI=1S/C21H21N7O2/c1-12-8-15(19(26-12)13-9-17(29-2)20(22)25-11-13)16-5-7-24-21(28-16)27-14-4-6-23-18(10-14)30-3/h4-7,9-11H,8H2,1-3H3,(H2,22,25)(H,23,24,27,28)
InChIKeyHLUWIIDQMKFJGE-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.34
Rot. Bonds6

About 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine

4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine (PubChem CID 158517565) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine
PubChem CID158517565
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(C3=C(c4cnc(N)c(OC)c4)N=C(C)C3)n2)ccn1
InChIInChI=1S/C21H21N7O2/c1-12-8-15(19(26-12)13-9-17(29-2)20(22)25-11-13)16-5-7-24-21(28-16)27-14-4-6-23-18(10-14)30-3/h4-7,9-11H,8H2,1-3H3,(H2,22,25)(H,23,24,27,28)
InChIKeyHLUWIIDQMKFJGE-UHFFFAOYSA-N
XLogP3.34
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine (CID 158517565) is 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine is COc1cc(Nc2nccc(C3=C(c4cnc(N)c(OC)c4)N=C(C)C3)n2)ccn1.
What is the InChIKey of 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine?
The InChIKey is HLUWIIDQMKFJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-12-8-15(19(26-12)13-9-17(29-2)20(22)25-11-13)16-5-7-24-21(28-16)27-14-4-6-23-18(10-14)30-3/h4-7,9-11H,8H2,1-3H3,(H2,22,25)(H,23,24,27,28).
What are the key properties of 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine?
4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine has a molecular weight of 403.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-amino-5-methoxy-3-pyridinyl)-2-methyl-3H-pyrrol-4-yl]-N-(2-methoxy-4-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 158517565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).