N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide

C23H33N5O3 — CID 143029257

IUPACN-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide
SMILESCOCC(C)Nc1nccc(N(C(=O)C2=CC3=C(CC2C)OCC3)C2CCCNC2)n1
InChIInChI=1S/C23H33N5O3/c1-15-11-20-17(7-10-31-20)12-19(15)22(29)28(18-5-4-8-24-13-18)21-6-9-25-23(27-21)26-16(2)14-30-3/h6,9,12,15-16,18,24H,4-5,7-8,10-11,13-14H2,1-3H3,(H,25,26,27)
InChIKeyRUDRGSVUVJMKLK-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.65
Rot. Bonds7

About N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide

N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide (PubChem CID 143029257) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide
PubChem CID143029257
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC NameN-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide
SMILESCOCC(C)Nc1nccc(N(C(=O)C2=CC3=C(CC2C)OCC3)C2CCCNC2)n1
InChIInChI=1S/C23H33N5O3/c1-15-11-20-17(7-10-31-20)12-19(15)22(29)28(18-5-4-8-24-13-18)21-6-9-25-23(27-21)26-16(2)14-30-3/h6,9,12,15-16,18,24H,4-5,7-8,10-11,13-14H2,1-3H3,(H,25,26,27)
InChIKeyRUDRGSVUVJMKLK-UHFFFAOYSA-N
XLogP2.65
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide (CID 143029257) is N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide is COCC(C)Nc1nccc(N(C(=O)C2=CC3=C(CC2C)OCC3)C2CCCNC2)n1.
What is the InChIKey of N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide?
The InChIKey is RUDRGSVUVJMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-15-11-20-17(7-10-31-20)12-19(15)22(29)28(18-5-4-8-24-13-18)21-6-9-25-23(27-21)26-16(2)14-30-3/h6,9,12,15-16,18,24H,4-5,7-8,10-11,13-14H2,1-3H3,(H,25,26,27).
What are the key properties of N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide?
N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-6-methyl-N-piperidin-3-yl-2,3,6,7-tetrahydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 143029257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).