1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea

C22H28N6O3 — CID 146346871

IUPAC1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2cncc(NC(=O)N[C@H]3CCCNC3)n2)ccc1OCC1CNC(=O)C1
InChIInChI=1S/C22H28N6O3/c1-14-7-16(4-5-19(14)31-13-15-8-21(29)25-9-15)18-11-24-12-20(27-18)28-22(30)26-17-3-2-6-23-10-17/h4-5,7,11-12,15,17,23H,2-3,6,8-10,13H2,1H3,(H,25,29)(H2,26,27,28,30)/t15?,17-/m0/s1
InChIKeySHKIEUPXXMSUAO-LWKPJOBUSA-N
MW424.51 g/mol
LogP1.84
Rot. Bonds6

About 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea

1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea (PubChem CID 146346871) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea
PubChem CID146346871
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2cncc(NC(=O)N[C@H]3CCCNC3)n2)ccc1OCC1CNC(=O)C1
InChIInChI=1S/C22H28N6O3/c1-14-7-16(4-5-19(14)31-13-15-8-21(29)25-9-15)18-11-24-12-20(27-18)28-22(30)26-17-3-2-6-23-10-17/h4-5,7,11-12,15,17,23H,2-3,6,8-10,13H2,1H3,(H,25,29)(H2,26,27,28,30)/t15?,17-/m0/s1
InChIKeySHKIEUPXXMSUAO-LWKPJOBUSA-N
XLogP1.84
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea?
The IUPAC name of 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea (CID 146346871) is 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea.
What is the SMILES notation for 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea?
The canonical SMILES for 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea is Cc1cc(-c2cncc(NC(=O)N[C@H]3CCCNC3)n2)ccc1OCC1CNC(=O)C1.
What is the InChIKey of 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea?
The InChIKey is SHKIEUPXXMSUAO-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-14-7-16(4-5-19(14)31-13-15-8-21(29)25-9-15)18-11-24-12-20(27-18)28-22(30)26-17-3-2-6-23-10-17/h4-5,7,11-12,15,17,23H,2-3,6,8-10,13H2,1H3,(H,25,29)(H2,26,27,28,30)/t15?,17-/m0/s1.
What are the key properties of 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea?
1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea has a molecular weight of 424.51 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-methyl-4-[(5-oxopyrrolidin-3-yl)methoxy]phenyl]pyrazin-2-yl]-3-[(3S)-piperidin-3-yl]urea is sourced from PubChem (CID 146346871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).