N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide

C20H33N5O2S — CID 130208958

IUPACN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)c3ccn(C)n3)CC2=C1C(C)(C)C
InChIInChI=1S/C20H33N5O2S/c1-13-17(19(2,3)4)15-11-14(12-25(15)18(21-13)20(5,6)7)23-28(26,27)16-9-10-24(8)22-16/h9-10,13-14,23H,11-12H2,1-8H3/t13-,14-/m0/s1
InChIKeySMYKNALYORENNC-KBPBESRZSA-N
MW407.58 g/mol
LogP2.92
Rot. Bonds3

About N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide

N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide (PubChem CID 130208958) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide
PubChem CID130208958
Molecular FormulaC20H33N5O2S
Molecular Weight407.58 g/mol
Exact Mass407.24
IUPAC NameN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)c3ccn(C)n3)CC2=C1C(C)(C)C
InChIInChI=1S/C20H33N5O2S/c1-13-17(19(2,3)4)15-11-14(12-25(15)18(21-13)20(5,6)7)23-28(26,27)16-9-10-24(8)22-16/h9-10,13-14,23H,11-12H2,1-8H3/t13-,14-/m0/s1
InChIKeySMYKNALYORENNC-KBPBESRZSA-N
XLogP2.92
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide (CID 130208958) is N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide is C[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)c3ccn(C)n3)CC2=C1C(C)(C)C.
What is the InChIKey of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide?
The InChIKey is SMYKNALYORENNC-KBPBESRZSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-13-17(19(2,3)4)15-11-14(12-25(15)18(21-13)20(5,6)7)23-28(26,27)16-9-10-24(8)22-16/h9-10,13-14,23H,11-12H2,1-8H3/t13-,14-/m0/s1.
What are the key properties of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide?
N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 407.58 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 130208958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).