1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea

C28H41N7O2 — CID 150002717

IUPAC1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(C4CCN(C5CCOCC5)CC4)cc3)n2)C1
InChIInChI=1S/C28H41N7O2/c1-33(2)28(36)31-24-4-3-13-35(20-24)27-19-29-18-26(32-27)30-23-7-5-21(6-8-23)22-9-14-34(15-10-22)25-11-16-37-17-12-25/h5-8,18-19,22,24-25H,3-4,9-17,20H2,1-2H3,(H,30,32)(H,31,36)/t24-/m1/s1
InChIKeyDBQCMAKQPAOZCR-XMMPIXPASA-N
MW507.68 g/mol
LogP3.82
Rot. Bonds6

About 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea

1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea (PubChem CID 150002717) has the molecular formula C28H41N7O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea
PubChem CID150002717
Molecular FormulaC28H41N7O2
Molecular Weight507.68 g/mol
Exact Mass507.33
IUPAC Name1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(C4CCN(C5CCOCC5)CC4)cc3)n2)C1
InChIInChI=1S/C28H41N7O2/c1-33(2)28(36)31-24-4-3-13-35(20-24)27-19-29-18-26(32-27)30-23-7-5-21(6-8-23)22-9-14-34(15-10-22)25-11-16-37-17-12-25/h5-8,18-19,22,24-25H,3-4,9-17,20H2,1-2H3,(H,30,32)(H,31,36)/t24-/m1/s1
InChIKeyDBQCMAKQPAOZCR-XMMPIXPASA-N
XLogP3.82
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea (CID 150002717) is 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea is CN(C)C(=O)N[C@@H]1CCCN(c2cncc(Nc3ccc(C4CCN(C5CCOCC5)CC4)cc3)n2)C1.
What is the InChIKey of 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea?
The InChIKey is DBQCMAKQPAOZCR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41N7O2/c1-33(2)28(36)31-24-4-3-13-35(20-24)27-19-29-18-26(32-27)30-23-7-5-21(6-8-23)22-9-14-34(15-10-22)25-11-16-37-17-12-25/h5-8,18-19,22,24-25H,3-4,9-17,20H2,1-2H3,(H,30,32)(H,31,36)/t24-/m1/s1.
What are the key properties of 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea?
1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea has a molecular weight of 507.68 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3R)-1-[6-[4-[1-(oxan-4-yl)piperidin-4-yl]anilino]pyrazin-2-yl]piperidin-3-yl]urea is sourced from PubChem (CID 150002717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).