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

C21H22N8O2 — CID 118570922

IUPACN-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1[nH]ncc1Nc1ncc2[nH]ccc2n1
InChIInChI=1S/C21H22N8O2/c30-20(25-15-3-1-14(2-4-15)13-29-7-9-31-10-8-29)19-18(12-24-28-19)27-21-23-11-17-16(26-21)5-6-22-17/h1-6,11-12,22H,7-10,13H2,(H,24,28)(H,25,30)(H,23,26,27)
InChIKeyOVCZOXCWCYDYAJ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.51
Rot. Bonds6

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

N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide (PubChem CID 118570922) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide
PubChem CID118570922
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)cc1)c1[nH]ncc1Nc1ncc2[nH]ccc2n1
InChIInChI=1S/C21H22N8O2/c30-20(25-15-3-1-14(2-4-15)13-29-7-9-31-10-8-29)19-18(12-24-28-19)27-21-23-11-17-16(26-21)5-6-22-17/h1-6,11-12,22H,7-10,13H2,(H,24,28)(H,25,30)(H,23,26,27)
InChIKeyOVCZOXCWCYDYAJ-UHFFFAOYSA-N
XLogP2.51
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide (CID 118570922) is N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide is O=C(Nc1ccc(CN2CCOCC2)cc1)c1[nH]ncc1Nc1ncc2[nH]ccc2n1.
What is the InChIKey of N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide?
The InChIKey is OVCZOXCWCYDYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c30-20(25-15-3-1-14(2-4-15)13-29-7-9-31-10-8-29)19-18(12-24-28-19)27-21-23-11-17-16(26-21)5-6-22-17/h1-6,11-12,22H,7-10,13H2,(H,24,28)(H,25,30)(H,23,26,27).
What are the key properties of N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide?
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholin-4-ylmethyl)phenyl]-4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118570922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).