4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide

C22H24N8O2 — CID 118570933

IUPAC4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc2nc(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncc2[nH]1
InChIInChI=1S/C22H24N8O2/c1-14-10-17-18(25-14)11-23-22(27-17)28-19-12-24-29-20(19)21(31)26-16-4-2-15(3-5-16)13-30-6-8-32-9-7-30/h2-5,10-12,25H,6-9,13H2,1H3,(H,24,29)(H,26,31)(H,23,27,28)
InChIKeyNTUJDBJHRDXVJY-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.82
Rot. Bonds6

About 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide

4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 118570933) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID118570933
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc2nc(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncc2[nH]1
InChIInChI=1S/C22H24N8O2/c1-14-10-17-18(25-14)11-23-22(27-17)28-19-12-24-29-20(19)21(31)26-16-4-2-15(3-5-16)13-30-6-8-32-9-7-30/h2-5,10-12,25H,6-9,13H2,1H3,(H,24,29)(H,26,31)(H,23,27,28)
InChIKeyNTUJDBJHRDXVJY-UHFFFAOYSA-N
XLogP2.82
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide (CID 118570933) is 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide is Cc1cc2nc(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncc2[nH]1.
What is the InChIKey of 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is NTUJDBJHRDXVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-14-10-17-18(25-14)11-23-22(27-17)28-19-12-24-29-20(19)21(31)26-16-4-2-15(3-5-16)13-30-6-8-32-9-7-30/h2-5,10-12,25H,6-9,13H2,1H3,(H,24,29)(H,26,31)(H,23,27,28).
What are the key properties of 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 432.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118570933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).