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

C20H35N3O3S — CID 130208929

IUPACN-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2CC(NS(=O)(=O)C3CC(O)C3)CC2=C1C(C)(C)C
InChIInChI=1S/C20H35N3O3S/c1-12-17(19(2,3)4)16-8-13(11-23(16)18(21-12)20(5,6)7)22-27(25,26)15-9-14(24)10-15/h12-15,22,24H,8-11H2,1-7H3/t12-,13?,14?,15?/m0/s1
InChIKeyGQXPLNIHUQBVJP-NAOUJUTFSA-N
MW397.59 g/mol
LogP2.65
Rot. Bonds3

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

N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide (PubChem CID 130208929) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide
PubChem CID130208929
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC NameN-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2CC(NS(=O)(=O)C3CC(O)C3)CC2=C1C(C)(C)C
InChIInChI=1S/C20H35N3O3S/c1-12-17(19(2,3)4)16-8-13(11-23(16)18(21-12)20(5,6)7)22-27(25,26)15-9-14(24)10-15/h12-15,22,24H,8-11H2,1-7H3/t12-,13?,14?,15?/m0/s1
InChIKeyGQXPLNIHUQBVJP-NAOUJUTFSA-N
XLogP2.65
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide?
The IUPAC name of N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide (CID 130208929) is N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide.
What is the SMILES notation for N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide?
The canonical SMILES for N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide is C[C@@H]1N=C(C(C)(C)C)N2CC(NS(=O)(=O)C3CC(O)C3)CC2=C1C(C)(C)C.
What is the InChIKey of N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide?
The InChIKey is GQXPLNIHUQBVJP-NAOUJUTFSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-12-17(19(2,3)4)16-8-13(11-23(16)18(21-12)20(5,6)7)22-27(25,26)15-9-14(24)10-15/h12-15,22,24H,8-11H2,1-7H3/t12-,13?,14?,15?/m0/s1.
What are the key properties of N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide?
N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide has a molecular weight of 397.59 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide is sourced from PubChem (CID 130208929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).