1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide

C23H31N7O2 — CID 150272907

IUPAC1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cncc(Nc2ccc(C3(C(N)=O)CC3)cc2)n1
InChIInChI=1S/C23H31N7O2/c1-15-18(27-22(32)29(2)3)5-4-12-30(15)20-14-25-13-19(28-20)26-17-8-6-16(7-9-17)23(10-11-23)21(24)31/h6-9,13-15,18H,4-5,10-12H2,1-3H3,(H2,24,31)(H,26,28)(H,27,32)/t15-,18-/m1/s1
InChIKeyGDYFMBYSVJHGHS-CRAIPNDOSA-N
MW437.55 g/mol
LogP2.37
Rot. Bonds6

About 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide

1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide (PubChem CID 150272907) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
PubChem CID150272907
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cncc(Nc2ccc(C3(C(N)=O)CC3)cc2)n1
InChIInChI=1S/C23H31N7O2/c1-15-18(27-22(32)29(2)3)5-4-12-30(15)20-14-25-13-19(28-20)26-17-8-6-16(7-9-17)23(10-11-23)21(24)31/h6-9,13-15,18H,4-5,10-12H2,1-3H3,(H2,24,31)(H,26,28)(H,27,32)/t15-,18-/m1/s1
InChIKeyGDYFMBYSVJHGHS-CRAIPNDOSA-N
XLogP2.37
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide (CID 150272907) is 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide is C[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cncc(Nc2ccc(C3(C(N)=O)CC3)cc2)n1.
What is the InChIKey of 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is GDYFMBYSVJHGHS-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-15-18(27-22(32)29(2)3)5-4-12-30(15)20-14-25-13-19(28-20)26-17-8-6-16(7-9-17)23(10-11-23)21(24)31/h6-9,13-15,18H,4-5,10-12H2,1-3H3,(H2,24,31)(H,26,28)(H,27,32)/t15-,18-/m1/s1.
What are the key properties of 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[(2R,3R)-3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazin-2-yl]amino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 150272907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).