2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine

C26H37N7O3S — CID 150379889

IUPAC2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
SMILESCc1cc(C2(N)N=CC=C(Nc3cn(C)nc3S(=O)(=O)C(C)C)N2)c2c(c1C1CCCNC1)C[C@@H](C)O2
InChIInChI=1S/C26H37N7O3S/c1-15(2)37(34,35)25-21(14-33(5)32-25)30-22-8-10-29-26(27,31-22)20-11-16(3)23(18-7-6-9-28-13-18)19-12-17(4)36-24(19)20/h8,10-11,14-15,17-18,28,30-31H,6-7,9,12-13,27H2,1-5H3/t17-,18?,26?/m1/s1
InChIKeyZGKBPCRMOBXRRC-VTZQIPSXSA-N
MW527.70 g/mol
LogP2.40
Rot. Bonds6

About 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine

2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine (PubChem CID 150379889) has the molecular formula C26H37N7O3S and a molecular weight of 527.70 g/mol. Its IUPAC name is 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine.

Molecular Properties

Compound Name2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
PubChem CID150379889
Molecular FormulaC26H37N7O3S
Molecular Weight527.70 g/mol
Exact Mass527.27
IUPAC Name2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
SMILESCc1cc(C2(N)N=CC=C(Nc3cn(C)nc3S(=O)(=O)C(C)C)N2)c2c(c1C1CCCNC1)C[C@@H](C)O2
InChIInChI=1S/C26H37N7O3S/c1-15(2)37(34,35)25-21(14-33(5)32-25)30-22-8-10-29-26(27,31-22)20-11-16(3)23(18-7-6-9-28-13-18)19-12-17(4)36-24(19)20/h8,10-11,14-15,17-18,28,30-31H,6-7,9,12-13,27H2,1-5H3/t17-,18?,26?/m1/s1
InChIKeyZGKBPCRMOBXRRC-VTZQIPSXSA-N
XLogP2.40
TPSA135.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?
The IUPAC name of 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine (CID 150379889) is 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine.
What is the SMILES notation for 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?
The canonical SMILES for 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine is Cc1cc(C2(N)N=CC=C(Nc3cn(C)nc3S(=O)(=O)C(C)C)N2)c2c(c1C1CCCNC1)C[C@@H](C)O2.
What is the InChIKey of 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?
The InChIKey is ZGKBPCRMOBXRRC-VTZQIPSXSA-N. The full InChI is InChI=1S/C26H37N7O3S/c1-15(2)37(34,35)25-21(14-33(5)32-25)30-22-8-10-29-26(27,31-22)20-11-16(3)23(18-7-6-9-28-13-18)19-12-17(4)36-24(19)20/h8,10-11,14-15,17-18,28,30-31H,6-7,9,12-13,27H2,1-5H3/t17-,18?,26?/m1/s1.
What are the key properties of 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?
2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine has a molecular weight of 527.70 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2,5-dimethyl-4-piperidin-3-yl-2,3-dihydro-1-benzofuran-7-yl]-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine is sourced from PubChem (CID 150379889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).